REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.805 174.900 -0.159 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N 0.700 116.247 115.700 -0.256 0.000 2.610 2 S HA 0.696 5.171 4.470 0.008 0.000 0.273 2 S C -0.616 173.669 174.600 -0.526 0.000 1.274 2 S CA -0.368 57.687 58.200 -0.241 0.000 1.023 2 S CB 0.564 63.697 63.200 -0.111 0.000 0.962 2 S HN 0.405 nan 8.310 nan 0.000 0.523 3 H N 0.579 119.648 119.070 -0.002 0.000 2.928 3 H HA 0.573 5.134 4.556 0.008 0.000 0.371 3 H C -0.811 174.515 175.328 -0.004 0.000 1.186 3 H CA -0.637 55.387 56.048 -0.039 0.000 1.134 3 H CB 1.794 31.450 29.762 -0.176 0.000 1.824 3 H HN 0.741 nan 8.280 nan 0.000 0.554 4 S N 1.211 117.016 115.700 0.175 0.000 2.569 4 S HA 0.617 5.092 4.470 0.008 0.000 0.280 4 S C -0.629 174.089 174.600 0.197 0.000 1.111 4 S CA -0.967 57.341 58.200 0.181 0.000 0.887 4 S CB 2.717 66.041 63.200 0.207 0.000 1.095 4 S HN 0.592 nan 8.310 nan 0.000 0.476 5 M N 2.177 121.900 119.600 0.205 0.000 2.253 5 M HA 0.596 5.081 4.480 0.008 0.000 0.314 5 M C -1.341 175.082 176.300 0.205 0.000 1.019 5 M CA -0.353 55.083 55.300 0.226 0.000 0.932 5 M CB 1.481 34.229 32.600 0.246 0.000 1.606 5 M HN 0.886 nan 8.290 nan 0.000 0.430 6 R N 3.277 123.848 120.500 0.117 0.000 2.621 6 R HA 0.482 4.827 4.340 0.008 0.000 0.284 6 R C -2.040 174.015 176.300 -0.409 0.000 0.998 6 R CA -0.633 55.418 56.100 -0.081 0.000 0.895 6 R CB 2.265 32.475 30.300 -0.149 0.000 1.195 6 R HN 0.635 nan 8.270 nan 0.000 0.450 7 Y N 1.741 121.780 120.300 -0.436 0.000 2.377 7 Y HA 0.467 5.022 4.550 0.008 0.000 0.339 7 Y C -0.485 174.796 175.900 -1.031 0.000 1.011 7 Y CA -0.550 57.150 58.100 -0.668 0.000 1.093 7 Y CB 1.384 39.397 38.460 -0.745 0.000 1.201 7 Y HN 0.379 nan 8.280 nan 0.000 0.455 8 F N 3.318 122.932 119.950 -0.559 0.000 2.507 8 F HA 0.613 5.145 4.527 0.008 0.000 0.325 8 F C -1.113 174.275 175.800 -0.688 0.000 1.116 8 F CA -1.094 56.660 58.000 -0.410 0.000 0.930 8 F CB 1.230 40.123 39.000 -0.178 0.000 1.146 8 F HN 0.214 nan 8.300 nan 0.000 0.447 9 F N 0.475 120.523 119.950 0.163 0.000 2.547 9 F HA 0.618 5.150 4.527 0.008 0.000 0.316 9 F C -0.268 175.546 175.800 0.023 0.000 1.121 9 F CA -0.850 57.200 58.000 0.083 0.000 0.911 9 F CB 2.482 41.706 39.000 0.374 0.000 1.179 9 F HN 0.210 nan 8.300 nan 0.000 0.443 10 T N 1.624 116.211 114.554 0.055 0.000 2.881 10 T HA 0.527 4.882 4.350 0.008 0.000 0.291 10 T C -0.811 173.915 174.700 0.042 0.000 0.990 10 T CA -0.753 61.350 62.100 0.005 0.000 0.976 10 T CB 1.569 70.421 68.868 -0.027 0.000 0.970 10 T HN 0.467 nan 8.240 nan 0.000 0.438 11 S N 2.083 117.803 115.700 0.034 0.000 2.502 11 S HA 0.692 5.167 4.470 0.008 0.000 0.304 11 S C -0.563 174.090 174.600 0.088 0.000 1.097 11 S CA -0.657 57.636 58.200 0.154 0.000 1.045 11 S CB 1.323 64.669 63.200 0.244 0.000 1.019 11 S HN 0.513 nan 8.310 nan 0.000 0.481 12 V N 3.391 123.368 119.914 0.106 0.000 2.444 12 V HA 0.479 4.604 4.120 0.008 0.000 0.294 12 V C 0.253 176.400 176.094 0.090 0.000 1.022 12 V CA -0.933 61.412 62.300 0.075 0.000 0.850 12 V CB 1.650 33.495 31.823 0.036 0.000 0.992 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 5.018 120.778 115.700 0.100 0.000 2.576 13 S HA 0.549 5.024 4.470 0.008 0.000 0.276 13 S C 0.075 174.711 174.600 0.060 0.000 1.339 13 S CA -0.701 57.557 58.200 0.097 0.000 1.039 13 S CB 0.553 63.834 63.200 0.136 0.000 0.902 13 S HN 0.875 nan 8.310 nan 0.000 0.516 14 R N 0.426 120.959 120.500 0.055 0.000 2.639 14 R HA 0.381 4.726 4.340 0.008 0.000 0.273 14 R C -3.397 172.925 176.300 0.036 0.000 1.732 14 R CA -1.740 54.380 56.100 0.034 0.000 1.586 14 R CB 0.176 30.493 30.300 0.028 0.000 1.263 14 R HN 0.346 nan 8.270 nan 0.000 0.615 15 P HA 0.051 nan 4.420 nan 0.000 0.267 15 P C 0.817 178.133 177.300 0.028 0.000 1.209 15 P CA 1.045 64.169 63.100 0.040 0.000 0.763 15 P CB 0.969 32.698 31.700 0.049 0.000 0.816 16 G N 3.294 112.110 108.800 0.026 0.000 2.153 16 G HA2 -0.317 3.648 3.960 0.008 0.000 0.252 16 G HA3 -0.317 3.648 3.960 0.008 0.000 0.252 16 G C 0.531 175.441 174.900 0.017 0.000 0.994 16 G CA -0.118 44.994 45.100 0.020 0.000 0.698 16 G HN 0.592 nan 8.290 nan 0.000 0.521 17 R N -0.648 119.864 120.500 0.020 0.000 2.668 17 R HA 0.498 4.842 4.340 0.008 0.000 0.435 17 R C 1.206 177.519 176.300 0.023 0.000 1.059 17 R CA 0.379 56.489 56.100 0.018 0.000 1.073 17 R CB 0.654 30.962 30.300 0.014 0.000 1.401 17 R HN 1.467 nan 8.270 nan 0.000 0.590 18 G N 1.249 110.064 108.800 0.025 0.000 2.508 18 G HA2 -0.264 3.701 3.960 0.008 0.000 0.220 18 G HA3 -0.264 3.701 3.960 0.008 0.000 0.220 18 G C -0.627 174.296 174.900 0.038 0.000 1.287 18 G CA -0.690 44.427 45.100 0.029 0.000 0.916 18 G HN 0.267 nan 8.290 nan 0.000 0.574 19 E N 1.578 121.804 120.200 0.044 0.000 2.342 19 E HA 0.493 4.848 4.350 0.008 0.000 0.257 19 E C -2.117 174.527 176.600 0.074 0.000 1.150 19 E CA -1.142 55.291 56.400 0.056 0.000 0.926 19 E CB 0.561 30.296 29.700 0.057 0.000 1.074 19 E HN 0.358 nan 8.360 nan 0.000 0.449 20 P HA 0.059 nan 4.420 nan 0.000 0.272 20 P C -0.953 176.436 177.300 0.148 0.000 1.223 20 P CA -0.234 62.936 63.100 0.117 0.000 0.784 20 P CB 0.524 32.308 31.700 0.140 0.000 0.923 21 R N 2.596 123.177 120.500 0.135 0.000 2.347 21 R HA 0.381 4.726 4.340 0.008 0.000 0.304 21 R C -1.416 175.031 176.300 0.244 0.000 1.072 21 R CA 0.053 56.241 56.100 0.146 0.000 0.980 21 R CB -0.790 29.556 30.300 0.077 0.000 0.986 21 R HN 0.389 nan 8.270 nan 0.000 0.448 22 F N 6.012 126.038 119.950 0.126 0.000 2.493 22 F HA 0.578 5.110 4.527 0.009 0.000 0.329 22 F C -1.277 174.645 175.800 0.203 0.000 1.126 22 F CA -1.006 57.114 58.000 0.201 0.000 0.937 22 F CB 1.024 40.194 39.000 0.284 0.000 1.146 22 F HN 0.441 nan 8.300 nan 0.000 0.442 23 I N 5.619 125.937 120.570 -0.421 0.000 2.498 23 I HA 0.694 4.869 4.170 0.008 0.000 0.290 23 I C -0.790 174.986 176.117 -0.568 0.000 1.032 23 I CA -0.824 60.248 61.300 -0.380 0.000 1.073 23 I CB 1.981 39.877 38.000 -0.173 0.000 1.251 23 I HN 0.770 nan 8.210 nan 0.000 0.426 24 A N 6.143 128.733 122.820 -0.383 0.000 2.355 24 A HA 0.917 5.242 4.320 0.008 0.000 0.317 24 A C -0.795 176.690 177.584 -0.165 0.000 1.094 24 A CA -0.581 51.277 52.037 -0.299 0.000 0.764 24 A CB 1.643 20.600 19.000 -0.073 0.000 1.230 24 A HN 0.619 nan 8.150 nan 0.000 0.448 25 V N -0.654 119.153 119.914 -0.178 0.000 3.007 25 V HA 1.003 5.128 4.120 0.008 0.000 0.311 25 V C 0.021 176.073 176.094 -0.070 0.000 1.120 25 V CA -0.146 62.094 62.300 -0.101 0.000 0.980 25 V CB 1.546 33.358 31.823 -0.018 0.000 1.033 25 V HN 1.536 nan 8.190 nan 0.000 0.429 26 G N 1.269 109.886 108.800 -0.306 0.000 2.542 26 G HA2 0.723 4.687 3.960 0.008 0.000 0.311 26 G HA3 0.723 4.687 3.960 0.008 0.000 0.311 26 G C -2.112 172.543 174.900 -0.409 0.000 1.298 26 G CA -0.668 44.092 45.100 -0.567 0.000 0.973 26 G HN 0.690 nan 8.290 nan 0.000 0.487 27 Y N 0.159 120.493 120.300 0.056 0.000 2.512 27 Y HA 0.517 5.073 4.550 0.009 0.000 0.348 27 Y C -0.117 176.082 175.900 0.498 0.000 0.990 27 Y CA -0.777 57.553 58.100 0.385 0.000 1.033 27 Y CB 2.905 41.569 38.460 0.341 0.000 1.259 27 Y HN 0.375 nan 8.280 nan 0.000 0.461 28 V N 4.416 124.710 119.914 0.634 0.000 2.347 28 V HA 0.291 4.416 4.120 0.008 0.000 0.280 28 V C -0.241 176.095 176.094 0.403 0.000 1.021 28 V CA -0.711 61.814 62.300 0.376 0.000 0.847 28 V CB 0.722 32.633 31.823 0.148 0.000 0.990 28 V HN 0.979 nan 8.190 nan 0.000 0.444 29 D N 3.430 124.030 120.400 0.333 0.000 3.608 29 D HA -0.233 4.412 4.640 0.008 0.000 0.152 29 D C 0.458 176.967 176.300 0.348 0.000 0.971 29 D CA 1.669 55.842 54.000 0.288 0.000 1.072 29 D CB -0.319 40.666 40.800 0.308 0.000 0.507 29 D HN 0.698 nan 8.370 nan 0.000 0.520 30 D N 0.690 121.317 120.400 0.379 0.000 2.427 30 D HA 0.138 4.783 4.640 0.008 0.000 0.224 30 D C -0.252 176.509 176.300 0.770 0.000 1.157 30 D CA 0.420 54.699 54.000 0.465 0.000 0.828 30 D CB 0.193 41.097 40.800 0.174 0.000 0.974 30 D HN 0.049 nan 8.370 nan 0.000 0.498 31 T N 1.034 116.017 114.554 0.715 0.000 2.772 31 T HA 0.161 4.516 4.350 0.008 0.000 0.288 31 T C 0.048 174.932 174.700 0.306 0.000 0.994 31 T CA -0.531 61.882 62.100 0.522 0.000 0.951 31 T CB 2.403 71.568 68.868 0.495 0.000 0.933 31 T HN -0.026 nan 8.240 nan 0.000 0.447 32 Q N 2.467 122.186 119.800 -0.135 0.000 2.340 32 Q HA 0.316 4.661 4.340 0.008 0.000 0.249 32 Q C -0.169 175.720 176.000 -0.184 0.000 0.957 32 Q CA -0.136 55.278 55.803 -0.649 0.000 0.882 32 Q CB 0.386 28.595 28.738 -0.883 0.000 1.235 32 Q HN 0.827 nan 8.270 nan 0.000 0.439 33 F N 1.782 121.519 119.950 -0.355 0.000 2.856 33 F HA 0.307 4.839 4.527 0.008 0.000 0.338 33 F C -0.599 175.064 175.800 -0.228 0.000 1.005 33 F CA -0.356 57.403 58.000 -0.401 0.000 1.155 33 F CB 0.368 39.018 39.000 -0.584 0.000 1.010 33 F HN 0.199 nan 8.300 nan 0.000 0.587 34 V N 0.539 120.057 119.914 -0.659 0.000 3.114 34 V HA 0.854 4.979 4.120 0.008 0.000 0.308 34 V C -0.904 175.054 176.094 -0.227 0.000 1.168 34 V CA -1.191 60.931 62.300 -0.297 0.000 1.015 34 V CB 1.913 33.615 31.823 -0.201 0.000 1.050 34 V HN 0.582 nan 8.190 nan 0.000 0.433 35 R N 1.508 121.970 120.500 -0.063 0.000 2.739 35 R HA 0.850 5.194 4.340 0.008 0.000 0.271 35 R C -2.180 174.193 176.300 0.123 0.000 1.010 35 R CA -0.642 55.440 56.100 -0.029 0.000 0.897 35 R CB 2.183 32.434 30.300 -0.081 0.000 1.236 35 R HN 0.876 nan 8.270 nan 0.000 0.466 36 F N 1.440 121.369 119.950 -0.036 0.000 2.569 36 F HA 0.465 4.997 4.527 0.008 0.000 0.312 36 F C -1.698 174.106 175.800 0.007 0.000 1.109 36 F CA -0.713 57.307 58.000 0.033 0.000 0.919 36 F CB 2.377 41.461 39.000 0.139 0.000 1.211 36 F HN 0.745 nan 8.300 nan 0.000 0.446 37 D N 2.479 122.459 120.400 -0.699 0.000 2.629 37 D HA 0.225 4.870 4.640 0.008 0.000 0.250 37 D C 0.499 176.415 176.300 -0.641 0.000 1.126 37 D CA -0.123 53.605 54.000 -0.453 0.000 0.852 37 D CB 2.163 42.806 40.800 -0.263 0.000 1.335 37 D HN 0.504 nan 8.370 nan 0.000 0.518 38 S N 2.514 118.090 115.700 -0.205 0.000 2.419 38 S HA -0.158 4.316 4.470 0.008 0.000 0.233 38 S C 0.968 175.539 174.600 -0.049 0.000 1.016 38 S CA 0.854 59.060 58.200 0.009 0.000 0.974 38 S CB 0.037 63.411 63.200 0.289 0.000 0.786 38 S HN 0.432 nan 8.310 nan 0.000 0.492 39 D N 1.983 122.338 120.400 -0.075 0.000 2.348 39 D HA 0.416 5.061 4.640 0.008 0.000 0.211 39 D C 0.841 177.090 176.300 -0.084 0.000 0.998 39 D CA 0.580 54.548 54.000 -0.052 0.000 0.873 39 D CB -0.044 40.735 40.800 -0.034 0.000 0.925 39 D HN 0.591 nan 8.370 nan 0.000 0.524 40 A N 0.331 123.061 122.820 -0.150 0.000 2.366 40 A HA 0.525 4.849 4.320 0.008 0.000 0.249 40 A C 1.535 179.056 177.584 -0.104 0.000 1.084 40 A CA 0.304 52.259 52.037 -0.138 0.000 0.794 40 A CB 0.639 19.527 19.000 -0.185 0.000 1.034 40 A HN 0.123 nan 8.150 nan 0.000 0.491 41 A N 0.875 123.651 122.820 -0.072 0.000 1.969 41 A HA -0.040 4.285 4.320 0.008 0.000 0.218 41 A C 2.396 179.960 177.584 -0.034 0.000 1.169 41 A CA 2.226 54.237 52.037 -0.044 0.000 0.635 41 A CB -0.990 17.989 19.000 -0.036 0.000 0.810 41 A HN 1.657 nan 8.150 nan 0.000 0.445 42 S N -1.701 113.969 115.700 -0.049 0.000 2.402 42 S HA -0.162 4.313 4.470 0.008 0.000 0.229 42 S C 0.925 175.542 174.600 0.028 0.000 1.021 42 S CA 1.169 59.356 58.200 -0.021 0.000 0.974 42 S CB -0.308 62.869 63.200 -0.038 0.000 0.800 42 S HN 0.535 nan 8.310 nan 0.000 0.484 43 Q N 0.383 120.197 119.800 0.023 0.000 2.481 43 Q HA -0.127 4.218 4.340 0.008 0.000 0.272 43 Q C -0.791 175.431 176.000 0.370 0.000 1.157 43 Q CA 0.933 56.849 55.803 0.187 0.000 0.935 43 Q CB -1.280 27.562 28.738 0.173 0.000 1.338 43 Q HN 0.634 nan 8.270 nan 0.000 0.494 44 R N -0.187 120.490 120.500 0.296 0.000 2.750 44 R HA 0.516 4.861 4.340 0.008 0.000 0.281 44 R C 0.230 176.786 176.300 0.426 0.000 0.972 44 R CA -1.324 54.957 56.100 0.302 0.000 0.912 44 R CB 0.893 31.270 30.300 0.128 0.000 1.187 44 R HN 0.162 nan 8.270 nan 0.000 0.464 45 M N 1.875 121.725 119.600 0.417 0.000 2.238 45 M HA 0.064 4.549 4.480 0.008 0.000 0.350 45 M C -0.420 176.052 176.300 0.286 0.000 1.321 45 M CA 1.148 56.690 55.300 0.403 0.000 1.097 45 M CB 0.268 33.080 32.600 0.353 0.000 1.713 45 M HN 0.359 nan 8.290 nan 0.000 0.455 46 E N 6.601 126.893 120.200 0.153 0.000 2.227 46 E HA 0.517 4.872 4.350 0.008 0.000 0.268 46 E C -2.513 174.045 176.600 -0.070 0.000 0.907 46 E CA -2.153 54.186 56.400 -0.103 0.000 0.786 46 E CB 1.254 30.889 29.700 -0.108 0.000 1.191 46 E HN 0.475 nan 8.360 nan 0.000 0.411 47 P HA 0.124 nan 4.420 nan 0.000 0.275 47 P C -0.271 176.958 177.300 -0.119 0.000 1.227 47 P CA -0.249 62.809 63.100 -0.070 0.000 0.781 47 P CB 0.899 32.484 31.700 -0.191 0.000 0.906 48 R N 0.698 121.119 120.500 -0.133 0.000 2.566 48 R HA 0.515 4.860 4.340 0.008 0.000 0.388 48 R C -0.106 176.060 176.300 -0.222 0.000 0.989 48 R CA -0.285 55.712 56.100 -0.173 0.000 1.164 48 R CB 0.765 30.954 30.300 -0.185 0.000 1.459 48 R HN 0.560 nan 8.270 nan 0.000 0.553 49 A N 0.994 123.617 122.820 -0.328 0.000 2.486 49 A HA 0.626 4.951 4.320 0.008 0.000 0.300 49 A C -2.225 175.055 177.584 -0.507 0.000 1.048 49 A CA -1.189 50.540 52.037 -0.514 0.000 0.696 49 A CB 1.947 20.331 19.000 -1.026 0.000 1.278 49 A HN -0.199 nan 8.150 nan 0.000 0.405 50 P HA -0.116 nan 4.420 nan 0.000 0.217 50 P C 1.335 178.595 177.300 -0.067 0.000 1.150 50 P CA 1.428 64.453 63.100 -0.126 0.000 0.832 50 P CB -0.126 31.575 31.700 0.003 0.000 0.787 51 W N -1.157 120.159 121.300 0.027 0.000 2.800 51 W HA 0.126 4.791 4.660 0.008 0.000 0.249 51 W C 1.156 177.694 176.519 0.031 0.000 1.294 51 W CA -0.170 57.187 57.345 0.020 0.000 1.402 51 W CB -1.255 28.201 29.460 -0.008 0.000 1.126 51 W HN -0.125 nan 8.180 nan 0.000 0.652 52 I N 1.766 122.203 120.570 -0.222 0.000 3.226 52 I HA -0.047 4.128 4.170 0.008 0.000 0.277 52 I C 2.117 178.360 176.117 0.209 0.000 1.243 52 I CA 0.932 62.201 61.300 -0.052 0.000 1.459 52 I CB -0.301 37.587 38.000 -0.188 0.000 1.093 52 I HN -0.126 nan 8.210 nan 0.000 0.453 53 E N 0.232 120.521 120.200 0.149 0.000 2.265 53 E HA -0.272 4.083 4.350 0.008 0.000 0.196 53 E C 1.832 178.580 176.600 0.247 0.000 0.996 53 E CA 1.157 57.677 56.400 0.200 0.000 0.832 53 E CB -0.137 29.592 29.700 0.049 0.000 0.756 53 E HN 0.697 nan 8.360 nan 0.000 0.491 54 Q N 0.972 120.886 119.800 0.190 0.000 2.436 54 Q HA -0.028 4.317 4.340 0.008 0.000 0.209 54 Q C 0.121 176.224 176.000 0.172 0.000 0.965 54 Q CA 0.474 56.375 55.803 0.163 0.000 0.910 54 Q CB 0.040 28.855 28.738 0.127 0.000 0.980 54 Q HN 0.060 nan 8.270 nan 0.000 0.491 55 E N 1.862 122.158 120.200 0.161 0.000 2.413 55 E HA 0.138 4.493 4.350 0.008 0.000 0.263 55 E C 0.260 177.007 176.600 0.246 0.000 1.015 55 E CA 0.594 57.001 56.400 0.012 0.000 0.916 55 E CB 0.756 30.084 29.700 -0.619 0.000 0.947 55 E HN 0.371 nan 8.360 nan 0.000 0.440 56 G N 2.653 111.570 108.800 0.194 0.000 2.563 56 G HA2 0.185 4.150 3.960 0.008 0.000 0.283 56 G HA3 0.185 4.150 3.960 0.008 0.000 0.283 56 G C -1.523 173.589 174.900 0.354 0.000 1.309 56 G CA -0.853 44.404 45.100 0.261 0.000 1.022 56 G HN 0.306 nan 8.290 nan 0.000 0.501 57 P HA -0.027 nan 4.420 nan 0.000 0.221 57 P C 1.044 178.499 177.300 0.258 0.000 1.150 57 P CA 1.001 64.290 63.100 0.315 0.000 0.800 57 P CB 0.337 32.159 31.700 0.204 0.000 0.787 58 E N -0.893 119.426 120.200 0.198 0.000 2.077 58 E HA -0.198 4.157 4.350 0.008 0.000 0.193 58 E C 2.073 178.746 176.600 0.122 0.000 0.989 58 E CA 1.039 57.527 56.400 0.146 0.000 0.800 58 E CB -1.155 28.626 29.700 0.135 0.000 0.746 58 E HN 0.309 nan 8.360 nan 0.000 0.452 59 Y N -0.578 119.714 120.300 -0.013 0.000 2.114 59 Y HA -0.247 4.308 4.550 0.008 0.000 0.284 59 Y C 1.655 177.417 175.900 -0.230 0.000 1.143 59 Y CA 1.718 59.711 58.100 -0.178 0.000 1.135 59 Y CB -0.383 37.881 38.460 -0.327 0.000 0.980 59 Y HN 0.071 nan 8.280 nan 0.000 0.499 60 W N 0.766 122.208 121.300 0.237 0.000 2.363 60 W HA -0.164 4.500 4.660 0.008 0.000 0.296 60 W C 2.133 178.657 176.519 0.008 0.000 1.212 60 W CA 1.047 58.460 57.345 0.113 0.000 1.260 60 W CB -0.383 29.178 29.460 0.167 0.000 1.131 60 W HN 0.067 nan 8.180 nan 0.000 0.530 61 D N -0.596 119.928 120.400 0.206 0.000 2.117 61 D HA -0.114 4.531 4.640 0.008 0.000 0.197 61 D C 2.388 178.691 176.300 0.006 0.000 0.987 61 D CA 1.812 55.876 54.000 0.106 0.000 0.829 61 D CB -1.001 39.855 40.800 0.094 0.000 0.961 61 D HN 0.227 nan 8.370 nan 0.000 0.460 62 G N 0.614 109.374 108.800 -0.066 0.000 2.408 62 G HA2 -0.171 3.794 3.960 0.008 0.000 0.215 62 G HA3 -0.171 3.794 3.960 0.008 0.000 0.215 62 G C 1.526 176.300 174.900 -0.209 0.000 1.156 62 G CA 0.218 45.240 45.100 -0.131 0.000 0.793 62 G HN 0.100 nan 8.290 nan 0.000 0.535 63 E N 0.771 120.778 120.200 -0.321 0.000 2.106 63 E HA -0.075 4.280 4.350 0.008 0.000 0.192 63 E C 2.730 179.230 176.600 -0.168 0.000 0.984 63 E CA 1.188 57.388 56.400 -0.333 0.000 0.806 63 E CB -0.756 28.643 29.700 -0.500 0.000 0.750 63 E HN 0.302 nan 8.360 nan 0.000 0.458 64 T N 1.310 115.828 114.554 -0.060 0.000 2.708 64 T HA -0.164 4.191 4.350 0.008 0.000 0.266 64 T C 1.947 176.567 174.700 -0.134 0.000 1.037 64 T CA 1.498 63.568 62.100 -0.050 0.000 1.146 64 T CB -0.106 68.804 68.868 0.071 0.000 0.865 64 T HN 0.171 nan 8.240 nan 0.000 0.435 65 R N 1.219 121.662 120.500 -0.095 0.000 2.083 65 R HA -0.099 4.246 4.340 0.008 0.000 0.237 65 R C 2.268 178.493 176.300 -0.125 0.000 1.137 65 R CA 1.560 57.601 56.100 -0.099 0.000 0.951 65 R CB -0.095 30.164 30.300 -0.069 0.000 0.851 65 R HN 0.312 nan 8.270 nan 0.000 0.434 66 K N -0.131 120.191 120.400 -0.130 0.000 2.097 66 K HA -0.091 4.234 4.320 0.008 0.000 0.205 66 K C 2.023 178.590 176.600 -0.055 0.000 1.050 66 K CA 1.283 57.520 56.287 -0.083 0.000 0.938 66 K CB -0.186 32.251 32.500 -0.106 0.000 0.718 66 K HN 0.072 nan 8.250 nan 0.000 0.442 67 V N 1.746 121.532 119.914 -0.213 0.000 2.427 67 V HA -0.227 3.898 4.120 0.008 0.000 0.248 67 V C 1.799 177.683 176.094 -0.350 0.000 1.051 67 V CA 1.726 63.870 62.300 -0.259 0.000 1.048 67 V CB -0.164 31.493 31.823 -0.278 0.000 0.666 67 V HN 0.244 nan 8.190 nan 0.000 0.456 68 K N -0.173 119.972 120.400 -0.425 0.000 2.148 68 K HA -0.044 4.281 4.320 0.008 0.000 0.204 68 K C 2.208 178.636 176.600 -0.286 0.000 1.050 68 K CA 1.295 57.346 56.287 -0.394 0.000 0.942 68 K CB -0.340 32.005 32.500 -0.259 0.000 0.724 68 K HN 0.547 nan 8.250 nan 0.000 0.446 69 A N 0.805 123.509 122.820 -0.193 0.000 1.898 69 A HA -0.179 4.145 4.320 0.008 0.000 0.216 69 A C 1.640 179.081 177.584 -0.239 0.000 1.181 69 A CA 1.471 53.401 52.037 -0.180 0.000 0.620 69 A CB -0.680 18.233 19.000 -0.145 0.000 0.819 69 A HN 0.264 nan 8.150 nan 0.000 0.442 70 H N -0.621 118.232 119.070 -0.361 0.000 2.352 70 H HA -0.092 4.468 4.556 0.008 0.000 0.299 70 H C 2.628 177.586 175.328 -0.617 0.000 1.097 70 H CA 1.720 57.493 56.048 -0.459 0.000 1.311 70 H CB -0.220 29.305 29.762 -0.396 0.000 1.377 70 H HN 0.518 nan 8.280 nan 0.000 0.504 71 S N -0.295 114.937 115.700 -0.780 0.000 2.368 71 S HA -0.192 4.283 4.470 0.008 0.000 0.225 71 S C 2.018 176.349 174.600 -0.449 0.000 1.030 71 S CA 1.131 58.620 58.200 -1.185 0.000 0.999 71 S CB -0.007 62.480 63.200 -1.188 0.000 0.844 71 S HN 0.337 nan 8.310 nan 0.000 0.459 72 Q N 0.476 120.086 119.800 -0.318 0.000 2.119 72 Q HA -0.012 4.332 4.340 0.008 0.000 0.201 72 Q C 2.373 178.292 176.000 -0.135 0.000 0.972 72 Q CA 1.480 57.178 55.803 -0.174 0.000 0.847 72 Q CB -1.383 27.267 28.738 -0.147 0.000 0.903 72 Q HN 0.529 nan 8.270 nan 0.000 0.433 73 T N -0.028 114.410 114.554 -0.193 0.000 2.708 73 T HA -0.148 4.207 4.350 0.008 0.000 0.266 73 T C 1.520 176.198 174.700 -0.036 0.000 1.037 73 T CA 1.413 63.417 62.100 -0.161 0.000 1.146 73 T CB -0.212 68.484 68.868 -0.287 0.000 0.865 73 T HN 0.484 nan 8.240 nan 0.000 0.435 74 H N -0.017 119.045 119.070 -0.013 0.000 2.462 74 H HA 0.120 4.681 4.556 0.008 0.000 0.292 74 H C 2.686 178.049 175.328 0.058 0.000 1.049 74 H CA 0.555 56.655 56.048 0.086 0.000 1.334 74 H CB 0.212 30.078 29.762 0.173 0.000 1.404 74 H HN 0.150 nan 8.280 nan 0.000 0.544 75 R N 0.137 120.711 120.500 0.122 0.000 2.083 75 R HA -0.124 4.221 4.340 0.008 0.000 0.237 75 R C 2.268 178.593 176.300 0.042 0.000 1.137 75 R CA 1.428 57.571 56.100 0.071 0.000 0.951 75 R CB -0.274 30.038 30.300 0.021 0.000 0.851 75 R HN 0.156 nan 8.270 nan 0.000 0.434 76 V N 1.497 121.421 119.914 0.016 0.000 2.343 76 V HA -0.232 3.893 4.120 0.008 0.000 0.247 76 V C 1.607 177.686 176.094 -0.024 0.000 1.051 76 V CA 1.879 64.171 62.300 -0.013 0.000 1.036 76 V CB -0.469 31.336 31.823 -0.029 0.000 0.654 76 V HN 0.261 nan 8.190 nan 0.000 0.451 77 D N 0.269 120.687 120.400 0.030 0.000 2.123 77 D HA -0.158 4.486 4.640 0.008 0.000 0.196 77 D C 2.131 178.386 176.300 -0.075 0.000 0.992 77 D CA 1.259 55.262 54.000 0.004 0.000 0.833 77 D CB -0.326 40.602 40.800 0.212 0.000 0.954 77 D HN 0.343 nan 8.370 nan 0.000 0.455 78 L N 0.508 121.738 121.223 0.012 0.000 2.042 78 L HA -0.112 4.233 4.340 0.008 0.000 0.210 78 L C 2.587 179.424 176.870 -0.056 0.000 1.076 78 L CA 1.512 56.358 54.840 0.010 0.000 0.749 78 L CB -0.676 41.442 42.059 0.099 0.000 0.893 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -1.053 107.711 108.800 -0.060 0.000 2.418 79 G HA2 -0.228 3.737 3.960 0.008 0.000 0.217 79 G HA3 -0.228 3.737 3.960 0.008 0.000 0.217 79 G C 1.579 176.369 174.900 -0.184 0.000 1.158 79 G CA 1.261 46.309 45.100 -0.086 0.000 0.771 79 G HN 0.300 nan 8.290 nan 0.000 0.545 80 T N 1.385 115.775 114.554 -0.273 0.000 2.777 80 T HA -0.023 4.332 4.350 0.008 0.000 0.266 80 T C 2.441 176.690 174.700 -0.751 0.000 1.040 80 T CA 0.914 62.707 62.100 -0.510 0.000 1.141 80 T CB -0.200 68.340 68.868 -0.546 0.000 0.868 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.596 121.455 121.223 -0.607 0.000 2.093 81 L HA -0.024 4.321 4.340 0.008 0.000 0.208 81 L C 2.798 179.538 176.870 -0.216 0.000 1.085 81 L CA 1.170 55.668 54.840 -0.570 0.000 0.755 81 L CB -0.477 40.945 42.059 -1.062 0.000 0.904 81 L HN 0.161 nan 8.230 nan 0.000 0.435 82 R N 0.382 120.777 120.500 -0.176 0.000 2.091 82 R HA -0.155 4.189 4.340 0.008 0.000 0.238 82 R C 2.223 178.514 176.300 -0.015 0.000 1.136 82 R CA 1.635 57.699 56.100 -0.061 0.000 0.959 82 R CB -0.531 29.734 30.300 -0.058 0.000 0.856 82 R HN 0.354 nan 8.270 nan 0.000 0.437 83 G N -0.348 108.399 108.800 -0.089 0.000 2.404 83 G HA2 -0.249 3.716 3.960 0.008 0.000 0.215 83 G HA3 -0.249 3.716 3.960 0.008 0.000 0.215 83 G C 0.908 175.836 174.900 0.046 0.000 1.174 83 G CA 0.549 45.624 45.100 -0.042 0.000 0.780 83 G HN 0.298 nan 8.290 nan 0.000 0.537 84 Y N -0.198 120.027 120.300 -0.124 0.000 2.207 84 Y HA -0.030 4.524 4.550 0.008 0.000 0.287 84 Y C 2.025 177.740 175.900 -0.308 0.000 1.156 84 Y CA 0.111 58.056 58.100 -0.259 0.000 1.182 84 Y CB -0.701 37.502 38.460 -0.428 0.000 0.979 84 Y HN 0.319 nan 8.280 nan 0.000 0.521 85 Y N -0.420 119.964 120.300 0.139 0.000 2.485 85 Y HA 0.143 4.698 4.550 0.009 0.000 0.260 85 Y C 0.368 176.311 175.900 0.071 0.000 1.173 85 Y CA -0.508 57.659 58.100 0.112 0.000 1.252 85 Y CB -0.732 37.819 38.460 0.151 0.000 1.123 85 Y HN 0.103 nan 8.280 nan 0.000 0.524 86 N N 0.826 119.617 118.700 0.152 0.000 2.727 86 N HA -0.235 4.510 4.740 0.008 0.000 0.249 86 N C -0.691 174.881 175.510 0.104 0.000 1.048 86 N CA 0.487 53.597 53.050 0.101 0.000 0.714 86 N CB -0.948 37.589 38.487 0.084 0.000 0.959 86 N HN 0.487 nan 8.380 nan 0.000 0.544 87 Q N 0.012 119.872 119.800 0.099 0.000 2.227 87 Q HA 0.506 4.851 4.340 0.008 0.000 0.245 87 Q C 0.423 176.468 176.000 0.076 0.000 0.926 87 Q CA -0.661 55.192 55.803 0.083 0.000 0.895 87 Q CB 1.220 29.962 28.738 0.007 0.000 1.230 87 Q HN 0.406 nan 8.270 nan 0.000 0.450 88 S N -0.203 115.559 115.700 0.103 0.000 2.645 88 S HA 0.046 4.521 4.470 0.008 0.000 0.266 88 S C 0.855 175.517 174.600 0.103 0.000 1.258 88 S CA -0.576 57.676 58.200 0.088 0.000 0.990 88 S CB 1.274 64.521 63.200 0.079 0.000 0.967 88 S HN 0.825 nan 8.310 nan 0.000 0.556 89 E N 0.715 120.960 120.200 0.075 0.000 2.150 89 E HA -0.127 4.228 4.350 0.008 0.000 0.193 89 E C 1.900 178.550 176.600 0.083 0.000 0.985 89 E CA 1.199 57.640 56.400 0.070 0.000 0.814 89 E CB -0.403 29.325 29.700 0.047 0.000 0.752 89 E HN 0.823 nan 8.360 nan 0.000 0.466 90 A N 0.793 123.658 122.820 0.075 0.000 2.021 90 A HA 0.185 4.510 4.320 0.008 0.000 0.216 90 A C 1.383 178.996 177.584 0.049 0.000 1.163 90 A CA 0.781 52.850 52.037 0.054 0.000 0.676 90 A CB -0.256 18.766 19.000 0.037 0.000 0.818 90 A HN 0.249 nan 8.150 nan 0.000 0.453 91 G N -0.344 108.500 108.800 0.073 0.000 2.476 91 G HA2 0.412 4.377 3.960 0.008 0.000 0.269 91 G HA3 0.412 4.377 3.960 0.008 0.000 0.269 91 G C -0.008 174.835 174.900 -0.095 0.000 1.195 91 G CA 0.382 45.465 45.100 -0.027 0.000 0.843 91 G HN 0.274 nan 8.290 nan 0.000 0.545 92 S N 0.429 115.996 115.700 -0.221 0.000 2.545 92 S HA 0.452 4.927 4.470 0.008 0.000 0.275 92 S C -0.303 174.020 174.600 -0.462 0.000 1.299 92 S CA -0.644 57.444 58.200 -0.188 0.000 1.048 92 S CB 0.216 63.345 63.200 -0.119 0.000 0.938 92 S HN 0.590 nan 8.310 nan 0.000 0.496 93 H N 1.604 120.669 119.070 -0.008 0.000 2.894 93 H HA 0.463 5.024 4.556 0.008 0.000 0.368 93 H C -0.805 174.511 175.328 -0.019 0.000 1.181 93 H CA -0.625 55.388 56.048 -0.058 0.000 1.146 93 H CB 1.982 31.757 29.762 0.021 0.000 1.839 93 H HN 0.546 nan 8.280 nan 0.000 0.557 94 T N 2.042 116.613 114.554 0.028 0.000 2.841 94 T HA 0.348 4.703 4.350 0.008 0.000 0.285 94 T C -0.066 174.689 174.700 0.091 0.000 0.991 94 T CA -0.792 61.323 62.100 0.025 0.000 0.966 94 T CB 1.263 70.103 68.868 -0.046 0.000 0.962 94 T HN 0.441 nan 8.240 nan 0.000 0.438 95 V N 1.866 121.818 119.914 0.063 0.000 2.483 95 V HA 0.748 4.873 4.120 0.008 0.000 0.295 95 V C -0.722 175.218 176.094 -0.257 0.000 1.035 95 V CA -0.834 61.427 62.300 -0.064 0.000 0.896 95 V CB 1.561 33.310 31.823 -0.124 0.000 0.986 95 V HN 0.859 nan 8.190 nan 0.000 0.447 96 Q N 2.926 122.552 119.800 -0.291 0.000 2.375 96 Q HA 0.670 5.015 4.340 0.008 0.000 0.271 96 Q C -0.924 174.942 176.000 -0.224 0.000 1.074 96 Q CA -0.731 54.971 55.803 -0.169 0.000 0.808 96 Q CB 3.283 32.011 28.738 -0.017 0.000 1.327 96 Q HN 0.880 nan 8.270 nan 0.000 0.441 97 R N 2.500 123.053 120.500 0.088 0.000 2.673 97 R HA 0.627 4.972 4.340 0.008 0.000 0.281 97 R C -1.700 174.820 176.300 0.367 0.000 0.991 97 R CA -0.572 55.671 56.100 0.239 0.000 0.896 97 R CB 1.701 32.244 30.300 0.404 0.000 1.201 97 R HN 0.613 nan 8.270 nan 0.000 0.457 98 M N 4.948 124.701 119.600 0.255 0.000 2.386 98 M HA 0.380 4.865 4.480 0.008 0.000 0.293 98 M C -2.076 174.350 176.300 0.211 0.000 1.120 98 M CA -0.642 54.713 55.300 0.091 0.000 0.909 98 M CB 1.963 34.570 32.600 0.010 0.000 1.661 98 M HN 0.764 nan 8.290 nan 0.000 0.452 99 Y N 1.385 121.802 120.300 0.195 0.000 2.625 99 Y HA 0.935 5.490 4.550 0.008 0.000 0.338 99 Y C -0.482 175.603 175.900 0.308 0.000 1.123 99 Y CA -0.371 57.904 58.100 0.290 0.000 1.046 99 Y CB 1.023 39.638 38.460 0.258 0.000 1.299 99 Y HN 0.988 nan 8.280 nan 0.000 0.464 100 G N -0.669 108.377 108.800 0.409 0.000 2.352 100 G HA2 0.447 4.412 3.960 0.008 0.000 0.283 100 G HA3 0.447 4.412 3.960 0.008 0.000 0.283 100 G C -1.611 172.987 174.900 -0.504 0.000 1.308 100 G CA -0.443 44.757 45.100 0.166 0.000 0.892 100 G HN 1.713 nan 8.290 nan 0.000 0.504 101 c N -0.962 117.503 118.600 -0.226 0.000 2.898 101 c HA 0.882 5.457 4.570 0.008 0.000 0.304 101 c C -1.225 172.877 174.090 0.020 0.000 1.237 101 c CA -1.225 54.993 56.329 -0.186 0.000 1.529 101 c CB 1.591 44.137 42.510 0.059 0.000 2.021 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 0.966 121.375 120.400 0.015 0.000 2.198 102 D HA 0.700 5.345 4.640 0.008 0.000 0.247 102 D C -0.122 176.149 176.300 -0.047 0.000 1.010 102 D CA -0.084 53.946 54.000 0.049 0.000 0.880 102 D CB 2.090 42.933 40.800 0.071 0.000 1.209 102 D HN 0.941 nan 8.370 nan 0.000 0.451 103 V N -1.522 118.403 119.914 0.018 0.000 3.040 103 V HA 0.968 5.093 4.120 0.008 0.000 0.312 103 V C 0.497 176.635 176.094 0.074 0.000 1.115 103 V CA -0.809 61.520 62.300 0.048 0.000 0.998 103 V CB 1.548 33.436 31.823 0.108 0.000 1.042 103 V HN 0.501 nan 8.190 nan 0.000 0.433 104 G N 0.846 109.706 108.800 0.100 0.000 2.510 104 G HA2 0.406 4.370 3.960 0.008 0.000 0.280 104 G HA3 0.406 4.370 3.960 0.008 0.000 0.280 104 G C 0.796 175.816 174.900 0.200 0.000 1.386 104 G CA 0.161 45.317 45.100 0.095 0.000 1.047 104 G HN 0.954 nan 8.290 nan 0.000 0.527 105 S N 0.424 116.207 115.700 0.138 0.000 2.419 105 S HA -0.129 4.346 4.470 0.008 0.000 0.235 105 S C 1.735 176.432 174.600 0.162 0.000 1.019 105 S CA 1.747 60.047 58.200 0.166 0.000 0.982 105 S CB -0.205 63.034 63.200 0.065 0.000 0.789 105 S HN 0.736 nan 8.310 nan 0.000 0.490 106 D N -1.402 119.070 120.400 0.120 0.000 2.339 106 D HA -0.042 4.603 4.640 0.008 0.000 0.217 106 D C -0.166 176.212 176.300 0.129 0.000 1.050 106 D CA -0.110 53.902 54.000 0.021 0.000 0.856 106 D CB -0.460 40.351 40.800 0.019 0.000 0.922 106 D HN 0.375 nan 8.370 nan 0.000 0.518 107 W N 1.014 122.345 121.300 0.052 0.000 3.456 107 W HA -0.244 4.421 4.660 0.008 0.000 0.314 107 W C -0.276 176.275 176.519 0.053 0.000 1.192 107 W CA -0.687 56.694 57.345 0.059 0.000 0.654 107 W CB -2.660 26.820 29.460 0.033 0.000 2.251 107 W HN 0.095 nan 8.180 nan 0.000 1.360 108 R N 0.373 121.017 120.500 0.240 0.000 2.459 108 R HA 0.382 4.727 4.340 0.008 0.000 0.281 108 R C 0.407 176.821 176.300 0.191 0.000 1.050 108 R CA -1.109 55.105 56.100 0.190 0.000 1.055 108 R CB 0.471 30.855 30.300 0.140 0.000 1.045 108 R HN -0.128 nan 8.270 nan 0.000 0.495 109 F N 2.379 122.364 119.950 0.058 0.000 2.623 109 F HA -0.176 4.356 4.527 0.009 0.000 0.386 109 F C 0.531 176.358 175.800 0.046 0.000 1.068 109 F CA 0.454 58.477 58.000 0.039 0.000 1.265 109 F CB 0.425 39.434 39.000 0.015 0.000 1.026 109 F HN 0.411 nan 8.300 nan 0.000 0.568 110 L N 5.604 126.399 121.223 -0.712 0.000 2.541 110 L HA 0.418 4.763 4.340 0.008 0.000 0.187 110 L C 0.137 176.491 176.870 -0.859 0.000 1.098 110 L CA 0.777 55.296 54.840 -0.536 0.000 0.846 110 L CB -0.063 41.849 42.059 -0.245 0.000 1.151 110 L HN 0.641 nan 8.230 nan 0.000 0.492 111 R N -1.593 118.359 120.500 -0.914 0.000 2.740 111 R HA 0.651 4.996 4.340 0.008 0.000 0.273 111 R C -0.939 175.166 176.300 -0.326 0.000 0.998 111 R CA -0.425 55.382 56.100 -0.489 0.000 0.900 111 R CB 1.522 31.806 30.300 -0.026 0.000 1.223 111 R HN 0.178 nan 8.270 nan 0.000 0.466 112 G N 1.000 109.846 108.800 0.078 0.000 2.481 112 G HA2 0.694 4.658 3.960 0.008 0.000 0.315 112 G HA3 0.694 4.658 3.960 0.008 0.000 0.315 112 G C -1.604 173.340 174.900 0.073 0.000 1.231 112 G CA -0.567 44.565 45.100 0.054 0.000 0.968 112 G HN 0.518 nan 8.290 nan 0.000 0.482 113 Y N -1.376 119.083 120.300 0.266 0.000 2.581 113 Y HA 0.771 5.327 4.550 0.009 0.000 0.337 113 Y C -0.890 175.245 175.900 0.390 0.000 1.108 113 Y CA -1.639 56.620 58.100 0.265 0.000 1.033 113 Y CB 1.802 40.381 38.460 0.198 0.000 1.318 113 Y HN 0.796 nan 8.280 nan 0.000 0.459 114 H N 0.741 120.094 119.070 0.471 0.000 3.289 114 H HA 0.470 5.031 4.556 0.008 0.000 0.330 114 H C -1.866 173.795 175.328 0.555 0.000 1.187 114 H CA -0.219 56.133 56.048 0.507 0.000 1.601 114 H CB 1.047 31.041 29.762 0.386 0.000 1.997 114 H HN 0.840 nan 8.280 nan 0.000 0.489 115 Q N 3.367 123.461 119.800 0.491 0.000 2.397 115 Q HA 0.355 4.699 4.340 0.008 0.000 0.275 115 Q C -1.709 174.605 176.000 0.523 0.000 1.090 115 Q CA -1.075 55.033 55.803 0.508 0.000 0.809 115 Q CB 3.167 32.121 28.738 0.360 0.000 1.362 115 Q HN 0.533 nan 8.270 nan 0.000 0.431 116 Y N 0.216 120.775 120.300 0.431 0.000 2.477 116 Y HA 0.743 5.298 4.550 0.008 0.000 0.347 116 Y C -1.408 174.722 175.900 0.384 0.000 0.981 116 Y CA -0.611 57.744 58.100 0.425 0.000 1.033 116 Y CB 1.889 40.669 38.460 0.534 0.000 1.245 116 Y HN 0.716 nan 8.280 nan 0.000 0.455 117 A N 3.987 126.986 122.820 0.299 0.000 2.435 117 A HA 0.678 5.002 4.320 0.008 0.000 0.304 117 A C -2.542 175.231 177.584 0.314 0.000 1.064 117 A CA -0.578 51.659 52.037 0.333 0.000 0.727 117 A CB 1.175 20.285 19.000 0.183 0.000 1.284 117 A HN 0.653 nan 8.150 nan 0.000 0.415 118 Y N 1.120 121.527 120.300 0.178 0.000 2.361 118 Y HA 0.436 4.991 4.550 0.009 0.000 0.337 118 Y C -0.283 175.630 175.900 0.022 0.000 0.965 118 Y CA -1.040 57.092 58.100 0.052 0.000 1.091 118 Y CB 1.258 39.706 38.460 -0.020 0.000 1.182 118 Y HN 0.889 nan 8.280 nan 0.000 0.450 119 D N 4.456 124.629 120.400 -0.378 0.000 2.708 119 D HA -0.184 4.461 4.640 0.008 0.000 0.236 119 D C 1.146 177.359 176.300 -0.146 0.000 1.146 119 D CA 1.972 55.762 54.000 -0.350 0.000 0.662 119 D CB -1.153 39.330 40.800 -0.528 0.000 1.059 119 D HN 1.288 nan 8.370 nan 0.000 0.428 120 G N -0.726 108.038 108.800 -0.059 0.000 2.179 120 G HA2 -0.362 3.603 3.960 0.008 0.000 0.260 120 G HA3 -0.362 3.603 3.960 0.008 0.000 0.260 120 G C 0.327 175.244 174.900 0.027 0.000 0.977 120 G CA 0.732 45.823 45.100 -0.015 0.000 0.641 120 G HN 0.557 nan 8.290 nan 0.000 0.533 121 K N 0.528 120.966 120.400 0.062 0.000 2.259 121 K HA 0.451 4.776 4.320 0.008 0.000 0.249 121 K C -0.629 176.083 176.600 0.188 0.000 0.942 121 K CA -0.971 55.379 56.287 0.105 0.000 0.816 121 K CB 0.888 33.447 32.500 0.098 0.000 1.155 121 K HN 0.027 nan 8.250 nan 0.000 0.428 122 D N 2.322 122.829 120.400 0.180 0.000 2.583 122 D HA -0.109 4.536 4.640 0.008 0.000 0.232 122 D C 0.004 176.491 176.300 0.311 0.000 1.128 122 D CA 0.765 54.905 54.000 0.233 0.000 0.859 122 D CB 0.415 41.317 40.800 0.171 0.000 1.169 122 D HN 0.467 nan 8.370 nan 0.000 0.481 123 Y N 2.792 123.247 120.300 0.258 0.000 2.624 123 Y HA 0.383 4.938 4.550 0.008 0.000 0.260 123 Y C 0.232 176.226 175.900 0.158 0.000 1.090 123 Y CA 0.108 58.357 58.100 0.248 0.000 1.347 123 Y CB 0.609 39.295 38.460 0.378 0.000 1.349 123 Y HN 0.424 nan 8.280 nan 0.000 0.502 124 I N 0.737 121.433 120.570 0.210 0.000 2.752 124 I HA 0.660 4.835 4.170 0.008 0.000 0.295 124 I C -1.842 174.535 176.117 0.433 0.000 1.219 124 I CA -1.029 60.331 61.300 0.101 0.000 1.030 124 I CB 2.053 39.890 38.000 -0.272 0.000 1.259 124 I HN 0.189 nan 8.210 nan 0.000 0.423 125 A N 6.294 129.408 122.820 0.490 0.000 2.455 125 A HA 0.641 4.966 4.320 0.008 0.000 0.300 125 A C -1.673 176.249 177.584 0.562 0.000 1.040 125 A CA -0.528 51.835 52.037 0.543 0.000 0.697 125 A CB 1.633 20.843 19.000 0.351 0.000 1.265 125 A HN 0.629 nan 8.150 nan 0.000 0.407 126 L N 2.070 123.553 121.223 0.433 0.000 2.410 126 L HA 0.280 4.625 4.340 0.008 0.000 0.273 126 L C 0.553 177.423 176.870 0.001 0.000 1.144 126 L CA 0.547 55.321 54.840 -0.112 0.000 0.863 126 L CB 0.092 42.041 42.059 -0.183 0.000 1.140 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 K N 3.373 123.714 120.400 -0.099 0.000 2.149 127 K HA 0.024 4.349 4.320 0.008 0.000 0.245 127 K C 0.957 177.562 176.600 0.009 0.000 1.024 127 K CA -0.217 56.066 56.287 -0.007 0.000 0.899 127 K CB 0.488 32.975 32.500 -0.022 0.000 1.038 127 K HN 0.706 nan 8.250 nan 0.000 0.496 128 E N 1.394 121.623 120.200 0.048 0.000 2.171 128 E HA -0.259 4.096 4.350 0.008 0.000 0.197 128 E C 0.993 177.632 176.600 0.065 0.000 0.997 128 E CA 1.995 58.438 56.400 0.072 0.000 0.810 128 E CB 0.059 29.797 29.700 0.063 0.000 0.738 128 E HN 0.607 nan 8.360 nan 0.000 0.467 129 D N 0.230 120.644 120.400 0.024 0.000 2.347 129 D HA -0.163 4.482 4.640 0.008 0.000 0.215 129 D C 1.236 177.528 176.300 -0.013 0.000 0.976 129 D CA 0.469 54.479 54.000 0.016 0.000 0.884 129 D CB -0.430 40.370 40.800 -0.000 0.000 0.915 129 D HN 0.425 nan 8.370 nan 0.000 0.526 130 L N -1.510 119.681 121.223 -0.054 0.000 4.040 130 L HA -0.279 4.066 4.340 0.008 0.000 0.410 130 L C 1.077 177.839 176.870 -0.180 0.000 1.187 130 L CA 0.512 55.282 54.840 -0.117 0.000 0.956 130 L CB -1.759 40.277 42.059 -0.039 0.000 2.022 130 L HN 0.159 nan 8.230 nan 0.000 0.897 131 R N -0.889 119.499 120.500 -0.186 0.000 2.469 131 R HA 0.235 4.580 4.340 0.008 0.000 0.250 131 R C 0.618 176.791 176.300 -0.210 0.000 0.909 131 R CA 0.796 56.806 56.100 -0.150 0.000 1.050 131 R CB 1.070 31.332 30.300 -0.063 0.000 1.256 131 R HN 0.511 nan 8.270 nan 0.000 0.550 132 S N -1.208 114.293 115.700 -0.331 0.000 2.671 132 S HA 0.571 5.046 4.470 0.008 0.000 0.277 132 S C -1.542 172.781 174.600 -0.460 0.000 1.165 132 S CA -0.994 57.042 58.200 -0.272 0.000 0.822 132 S CB 1.386 64.549 63.200 -0.061 0.000 1.150 132 S HN 0.178 nan 8.310 nan 0.000 0.479 133 W N 0.132 121.470 121.300 0.063 0.000 2.844 133 W HA 0.619 5.284 4.660 0.008 0.000 0.340 133 W C -0.606 175.931 176.519 0.030 0.000 1.093 133 W CA -0.528 56.858 57.345 0.068 0.000 1.212 133 W CB 2.206 31.699 29.460 0.055 0.000 1.422 133 W HN 0.581 nan 8.180 nan 0.000 0.515 134 T N 2.621 117.348 114.554 0.290 0.000 2.756 134 T HA 0.639 4.994 4.350 0.008 0.000 0.290 134 T C -0.372 174.390 174.700 0.104 0.000 0.985 134 T CA -0.376 61.818 62.100 0.158 0.000 0.955 134 T CB 0.626 69.574 68.868 0.134 0.000 0.930 134 T HN 0.467 nan 8.240 nan 0.000 0.451 135 A N 2.167 124.985 122.820 -0.003 0.000 2.303 135 A HA 0.759 5.084 4.320 0.008 0.000 0.320 135 A C 1.127 178.641 177.584 -0.117 0.000 1.192 135 A CA -0.696 51.251 52.037 -0.149 0.000 0.821 135 A CB 0.793 19.634 19.000 -0.264 0.000 1.188 135 A HN 0.911 nan 8.150 nan 0.000 0.492 136 A N 2.089 124.833 122.820 -0.127 0.000 2.072 136 A HA 0.383 4.708 4.320 0.008 0.000 0.216 136 A C 0.607 178.179 177.584 -0.020 0.000 1.156 136 A CA 1.561 53.580 52.037 -0.030 0.000 0.701 136 A CB -0.258 18.764 19.000 0.036 0.000 0.816 136 A HN 0.935 nan 8.150 nan 0.000 0.458 137 D N -4.244 116.112 120.400 -0.073 0.000 2.768 137 D HA 0.272 4.917 4.640 0.008 0.000 0.327 137 D C 0.521 176.748 176.300 -0.121 0.000 1.302 137 D CA -0.642 53.339 54.000 -0.031 0.000 0.897 137 D CB -0.200 40.657 40.800 0.095 0.000 1.420 137 D HN -0.179 nan 8.370 nan 0.000 0.494 138 M N 0.002 119.541 119.600 -0.101 0.000 2.200 138 M HA 0.087 4.572 4.480 0.008 0.000 0.265 138 M C 2.054 178.173 176.300 -0.302 0.000 1.066 138 M CA 1.768 56.966 55.300 -0.171 0.000 1.127 138 M CB -1.407 31.122 32.600 -0.119 0.000 1.379 138 M HN 0.677 nan 8.290 nan 0.000 0.420 139 A N 0.566 123.185 122.820 -0.335 0.000 1.908 139 A HA -0.021 4.304 4.320 0.008 0.000 0.218 139 A C 2.413 179.685 177.584 -0.519 0.000 1.181 139 A CA 2.122 53.845 52.037 -0.522 0.000 0.627 139 A CB -0.868 17.735 19.000 -0.661 0.000 0.818 139 A HN 0.484 nan 8.150 nan 0.000 0.445 140 A N -1.343 121.152 122.820 -0.541 0.000 2.067 140 A HA -0.123 4.202 4.320 0.008 0.000 0.219 140 A C 2.055 179.207 177.584 -0.720 0.000 1.158 140 A CA 1.393 52.858 52.037 -0.954 0.000 0.661 140 A CB -0.375 17.923 19.000 -1.171 0.000 0.801 140 A HN 0.520 nan 8.150 nan 0.000 0.452 141 Q N -0.338 119.117 119.800 -0.574 0.000 2.084 141 Q HA -0.140 4.205 4.340 0.008 0.000 0.202 141 Q C 2.159 177.539 176.000 -1.032 0.000 0.978 141 Q CA 2.048 57.454 55.803 -0.662 0.000 0.844 141 Q CB -0.979 27.500 28.738 -0.432 0.000 0.898 141 Q HN 0.672 nan 8.270 nan 0.000 0.426 142 T N 0.877 114.964 114.554 -0.778 0.000 2.684 142 T HA -0.143 4.211 4.350 0.008 0.000 0.267 142 T C 1.931 176.271 174.700 -0.601 0.000 1.036 142 T CA 1.968 63.678 62.100 -0.651 0.000 1.148 142 T CB -0.412 67.985 68.868 -0.785 0.000 0.863 142 T HN 0.341 nan 8.240 nan 0.000 0.436 143 T N 1.423 115.581 114.554 -0.659 0.000 2.746 143 T HA -0.089 4.266 4.350 0.008 0.000 0.267 143 T C 1.962 176.083 174.700 -0.966 0.000 1.039 143 T CA 1.329 62.960 62.100 -0.781 0.000 1.142 143 T CB -0.193 68.168 68.868 -0.845 0.000 0.866 143 T HN 0.428 nan 8.240 nan 0.000 0.444 144 K N 0.206 120.098 120.400 -0.846 0.000 2.097 144 K HA -0.168 4.157 4.320 0.008 0.000 0.206 144 K C 2.028 178.419 176.600 -0.349 0.000 1.049 144 K CA 1.526 57.426 56.287 -0.643 0.000 0.933 144 K CB -0.172 32.056 32.500 -0.454 0.000 0.717 144 K HN 0.596 nan 8.250 nan 0.000 0.442 145 H N -0.211 118.710 119.070 -0.248 0.000 2.353 145 H HA -0.051 4.510 4.556 0.008 0.000 0.300 145 H C 1.908 177.171 175.328 -0.109 0.000 1.090 145 H CA 1.460 57.420 56.048 -0.147 0.000 1.327 145 H CB 0.182 29.860 29.762 -0.141 0.000 1.383 145 H HN 0.163 nan 8.280 nan 0.000 0.508 146 K N -0.039 120.342 120.400 -0.032 0.000 2.103 146 K HA -0.135 4.190 4.320 0.008 0.000 0.204 146 K C 1.505 178.200 176.600 0.158 0.000 1.052 146 K CA 0.967 57.280 56.287 0.042 0.000 0.945 146 K CB 0.077 32.595 32.500 0.031 0.000 0.722 146 K HN 0.325 nan 8.250 nan 0.000 0.443 147 W N 1.782 122.940 121.300 -0.238 0.000 2.518 147 W HA 0.021 4.686 4.660 0.008 0.000 0.273 147 W C 1.611 178.042 176.519 -0.147 0.000 1.247 147 W CA 0.268 57.446 57.345 -0.278 0.000 1.288 147 W CB -0.475 28.602 29.460 -0.638 0.000 1.107 147 W HN 0.169 nan 8.180 nan 0.000 0.586 148 E N 0.101 120.357 120.200 0.095 0.000 2.072 148 E HA -0.107 4.248 4.350 0.008 0.000 0.191 148 E C 2.338 178.848 176.600 -0.150 0.000 0.985 148 E CA 1.391 57.815 56.400 0.040 0.000 0.801 148 E CB -0.389 29.353 29.700 0.070 0.000 0.750 148 E HN 0.084 nan 8.360 nan 0.000 0.452 149 A N 1.069 123.854 122.820 -0.059 0.000 2.019 149 A HA -0.040 4.284 4.320 0.008 0.000 0.219 149 A C 2.163 179.736 177.584 -0.019 0.000 1.164 149 A CA 1.529 53.531 52.037 -0.059 0.000 0.644 149 A CB -0.265 18.742 19.000 0.012 0.000 0.805 149 A HN 0.258 nan 8.150 nan 0.000 0.449 150 A N -2.222 120.603 122.820 0.009 0.000 2.308 150 A HA 0.284 4.609 4.320 0.008 0.000 0.217 150 A C 0.578 178.238 177.584 0.126 0.000 1.216 150 A CA 0.273 52.355 52.037 0.075 0.000 0.864 150 A CB -0.506 18.515 19.000 0.034 0.000 0.902 150 A HN 0.594 nan 8.150 nan 0.000 0.499 151 H N -1.416 117.689 119.070 0.059 0.000 2.770 151 H HA -0.145 4.416 4.556 0.008 0.000 0.309 151 H C 1.185 176.536 175.328 0.037 0.000 1.206 151 H CA 0.531 56.615 56.048 0.061 0.000 1.147 151 H CB -1.940 27.839 29.762 0.028 0.000 1.422 151 H HN 0.304 nan 8.280 nan 0.000 0.420 152 V N 0.061 120.029 119.914 0.089 0.000 2.343 152 V HA -0.288 3.837 4.120 0.008 0.000 0.247 152 V C 2.662 178.810 176.094 0.090 0.000 1.051 152 V CA 2.169 64.458 62.300 -0.018 0.000 1.036 152 V CB -0.624 31.052 31.823 -0.244 0.000 0.654 152 V HN 0.712 nan 8.190 nan 0.000 0.451 153 A N -0.098 122.883 122.820 0.268 0.000 1.940 153 A HA -0.261 4.064 4.320 0.008 0.000 0.219 153 A C 2.098 179.675 177.584 -0.012 0.000 1.176 153 A CA 2.036 54.109 52.037 0.059 0.000 0.631 153 A CB -0.491 18.448 19.000 -0.102 0.000 0.814 153 A HN 0.585 nan 8.150 nan 0.000 0.446 154 E N 0.176 120.401 120.200 0.041 0.000 2.110 154 E HA -0.198 4.157 4.350 0.008 0.000 0.193 154 E C 2.278 178.870 176.600 -0.013 0.000 0.988 154 E CA 1.617 58.029 56.400 0.020 0.000 0.804 154 E CB -0.198 29.538 29.700 0.061 0.000 0.745 154 E HN 0.762 nan 8.360 nan 0.000 0.458 155 Q N -0.361 119.424 119.800 -0.025 0.000 2.172 155 Q HA -0.072 4.273 4.340 0.008 0.000 0.200 155 Q C 1.891 177.851 176.000 -0.068 0.000 0.964 155 Q CA 0.659 56.428 55.803 -0.057 0.000 0.855 155 Q CB -0.008 28.676 28.738 -0.091 0.000 0.918 155 Q HN 0.223 nan 8.270 nan 0.000 0.444 156 L N 0.917 122.084 121.223 -0.094 0.000 2.072 156 L HA -0.094 4.251 4.340 0.008 0.000 0.205 156 L C 2.463 179.328 176.870 -0.009 0.000 1.079 156 L CA 1.545 56.329 54.840 -0.093 0.000 0.752 156 L CB -0.797 41.159 42.059 -0.172 0.000 0.906 156 L HN 0.132 nan 8.230 nan 0.000 0.436 157 R N -0.418 120.056 120.500 -0.043 0.000 2.091 157 R HA -0.206 4.138 4.340 0.008 0.000 0.238 157 R C 2.187 178.449 176.300 -0.064 0.000 1.136 157 R CA 1.577 57.643 56.100 -0.056 0.000 0.959 157 R CB -0.223 30.033 30.300 -0.073 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N -0.150 122.649 122.820 -0.035 0.000 1.933 158 A HA -0.226 4.099 4.320 0.008 0.000 0.218 158 A C 1.989 179.574 177.584 0.002 0.000 1.175 158 A CA 1.407 53.425 52.037 -0.032 0.000 0.628 158 A CB -0.822 18.171 19.000 -0.012 0.000 0.814 158 A HN 0.634 nan 8.150 nan 0.000 0.444 159 Y N 0.448 120.709 120.300 -0.064 0.000 2.133 159 Y HA -0.134 4.421 4.550 0.008 0.000 0.287 159 Y C 1.944 177.843 175.900 -0.001 0.000 1.134 159 Y CA 1.940 60.023 58.100 -0.028 0.000 1.133 159 Y CB -0.352 38.073 38.460 -0.059 0.000 0.987 159 Y HN 0.200 nan 8.280 nan 0.000 0.502 160 L N -0.046 121.159 121.223 -0.030 0.000 2.093 160 L HA -0.169 4.176 4.340 0.008 0.000 0.208 160 L C 2.246 179.019 176.870 -0.162 0.000 1.085 160 L CA 1.716 56.517 54.840 -0.065 0.000 0.755 160 L CB -0.462 41.654 42.059 0.095 0.000 0.904 160 L HN 0.272 nan 8.230 nan 0.000 0.435 161 E N -0.585 119.413 120.200 -0.337 0.000 2.230 161 E HA -0.027 4.328 4.350 0.008 0.000 0.192 161 E C 1.762 178.154 176.600 -0.346 0.000 0.987 161 E CA 0.670 56.667 56.400 -0.671 0.000 0.841 161 E CB 0.165 29.455 29.700 -0.683 0.000 0.783 161 E HN 0.540 nan 8.360 nan 0.000 0.481 162 G N 0.362 109.032 108.800 -0.215 0.000 2.495 162 G HA2 -0.078 3.886 3.960 0.008 0.000 0.219 162 G HA3 -0.078 3.886 3.960 0.008 0.000 0.219 162 G C 1.394 176.243 174.900 -0.085 0.000 1.875 162 G CA 0.398 45.426 45.100 -0.121 0.000 0.757 162 G HN 0.030 nan 8.290 nan 0.000 0.682 163 T N 0.701 115.213 114.554 -0.069 0.000 2.653 163 T HA -0.289 4.066 4.350 0.008 0.000 0.268 163 T C 2.293 176.980 174.700 -0.022 0.000 1.035 163 T CA 1.721 63.841 62.100 0.033 0.000 1.154 163 T CB -0.768 68.150 68.868 0.082 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.441 164 c N 1.044 119.378 118.600 -0.443 0.000 2.413 164 c HA -0.069 4.506 4.570 0.008 0.000 0.276 164 c C 2.803 176.887 174.090 -0.011 0.000 1.236 164 c CA 0.772 56.919 56.329 -0.303 0.000 1.735 164 c CB -1.271 40.978 42.510 -0.435 0.000 2.031 164 c HN 0.420 nan 8.230 nan 0.000 0.474 165 V N 0.603 120.506 119.914 -0.019 0.000 2.358 165 V HA -0.183 3.941 4.120 0.008 0.000 0.246 165 V C 2.371 178.455 176.094 -0.016 0.000 1.047 165 V CA 2.396 64.713 62.300 0.029 0.000 1.035 165 V CB -0.796 31.079 31.823 0.085 0.000 0.658 165 V HN 0.599 nan 8.190 nan 0.000 0.452 166 E N -1.093 119.093 120.200 -0.025 0.000 2.077 166 E HA -0.247 4.108 4.350 0.008 0.000 0.193 166 E C 2.010 178.436 176.600 -0.291 0.000 0.989 166 E CA 1.855 58.177 56.400 -0.129 0.000 0.800 166 E CB -0.202 29.423 29.700 -0.124 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.321 121.486 121.300 -0.226 0.000 2.453 167 W HA -0.002 4.662 4.660 0.008 0.000 0.289 167 W C 2.045 178.152 176.519 -0.686 0.000 1.215 167 W CA 0.033 57.103 57.345 -0.459 0.000 1.297 167 W CB -0.434 28.840 29.460 -0.309 0.000 1.113 167 W HN 0.106 nan 8.180 nan 0.000 0.551 168 L N 1.286 122.419 121.223 -0.150 0.000 2.042 168 L HA -0.183 4.162 4.340 0.008 0.000 0.210 168 L C 2.251 178.903 176.870 -0.363 0.000 1.076 168 L CA 1.942 56.679 54.840 -0.171 0.000 0.749 168 L CB -0.828 41.187 42.059 -0.074 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.432 169 R N -0.900 119.400 120.500 -0.333 0.000 2.073 169 R HA -0.167 4.178 4.340 0.008 0.000 0.234 169 R C 2.481 178.602 176.300 -0.297 0.000 1.134 169 R CA 1.609 57.507 56.100 -0.337 0.000 0.952 169 R CB -0.508 29.759 30.300 -0.056 0.000 0.850 169 R HN 0.385 nan 8.270 nan 0.000 0.433 170 R N 0.121 120.408 120.500 -0.355 0.000 2.083 170 R HA -0.198 4.147 4.340 0.008 0.000 0.237 170 R C 1.823 177.993 176.300 -0.217 0.000 1.137 170 R CA 1.736 57.632 56.100 -0.340 0.000 0.951 170 R CB -0.217 29.742 30.300 -0.569 0.000 0.851 170 R HN 0.226 nan 8.270 nan 0.000 0.434 171 Y N 0.818 120.983 120.300 -0.225 0.000 2.200 171 Y HA -0.118 4.437 4.550 0.008 0.000 0.290 171 Y C 2.251 177.778 175.900 -0.623 0.000 1.137 171 Y CA 0.722 58.613 58.100 -0.347 0.000 1.163 171 Y CB -0.735 37.510 38.460 -0.358 0.000 0.988 171 Y HN 0.035 nan 8.280 nan 0.000 0.518 172 L N -0.172 120.771 121.223 -0.467 0.000 2.042 172 L HA -0.246 4.099 4.340 0.008 0.000 0.210 172 L C 2.320 178.986 176.870 -0.341 0.000 1.076 172 L CA 1.611 56.082 54.840 -0.615 0.000 0.749 172 L CB -0.504 40.882 42.059 -1.122 0.000 0.893 172 L HN 0.249 nan 8.230 nan 0.000 0.432 173 E N -0.117 119.976 120.200 -0.179 0.000 2.028 173 E HA -0.190 4.165 4.350 0.008 0.000 0.191 173 E C 1.955 178.511 176.600 -0.072 0.000 0.988 173 E CA 1.281 57.668 56.400 -0.023 0.000 0.799 173 E CB -0.072 29.642 29.700 0.024 0.000 0.755 173 E HN 0.463 nan 8.360 nan 0.000 0.447 174 N N 0.017 118.665 118.700 -0.086 0.000 2.244 174 N HA -0.075 4.670 4.740 0.008 0.000 0.183 174 N C 1.359 176.822 175.510 -0.079 0.000 1.016 174 N CA 1.205 54.243 53.050 -0.018 0.000 0.866 174 N CB -0.216 38.332 38.487 0.101 0.000 0.980 174 N HN 0.133 nan 8.380 nan 0.000 0.430 175 G N 0.985 109.545 108.800 -0.400 0.000 3.702 175 G HA2 0.026 3.991 3.960 0.008 0.000 0.288 175 G HA3 0.026 3.991 3.960 0.008 0.000 0.288 175 G C 1.115 175.740 174.900 -0.458 0.000 1.193 175 G CA -0.331 44.353 45.100 -0.694 0.000 0.952 175 G HN 0.345 nan 8.290 nan 0.000 0.544 176 K N 0.193 120.457 120.400 -0.227 0.000 2.074 176 K HA -0.134 4.191 4.320 0.008 0.000 0.209 176 K C 1.659 178.214 176.600 -0.075 0.000 1.048 176 K CA 1.246 57.462 56.287 -0.118 0.000 0.926 176 K CB -0.121 32.366 32.500 -0.023 0.000 0.713 176 K HN 0.306 nan 8.250 nan 0.000 0.444 177 E N 0.521 120.688 120.200 -0.054 0.000 2.049 177 E HA -0.164 4.191 4.350 0.008 0.000 0.198 177 E C 1.930 178.509 176.600 -0.035 0.000 1.007 177 E CA 2.130 58.519 56.400 -0.019 0.000 0.809 177 E CB -0.038 29.665 29.700 0.005 0.000 0.749 177 E HN 0.462 nan 8.360 nan 0.000 0.450 178 T N 0.912 115.426 114.554 -0.068 0.000 2.809 178 T HA -0.029 4.325 4.350 0.008 0.000 0.260 178 T C 1.954 176.568 174.700 -0.144 0.000 1.039 178 T CA 0.742 62.792 62.100 -0.084 0.000 1.141 178 T CB -0.035 68.853 68.868 0.034 0.000 0.869 178 T HN 0.087 nan 8.240 nan 0.000 0.437 179 L N 0.261 121.369 121.223 -0.191 0.000 2.249 179 L HA 0.163 4.508 4.340 0.008 0.000 0.207 179 L C 1.374 178.279 176.870 0.057 0.000 1.090 179 L CA 0.801 55.572 54.840 -0.116 0.000 0.802 179 L CB -0.226 41.615 42.059 -0.363 0.000 0.947 179 L HN 0.171 nan 8.230 nan 0.000 0.453 180 Q N 1.666 121.486 119.800 0.032 0.000 2.936 180 Q HA 0.203 4.548 4.340 0.008 0.000 0.383 180 Q C -0.362 175.735 176.000 0.162 0.000 1.167 180 Q CA -0.185 55.715 55.803 0.161 0.000 1.038 180 Q CB 0.379 29.208 28.738 0.151 0.000 1.409 180 Q HN 0.364 nan 8.270 nan 0.000 0.448 181 R N -1.398 119.222 120.500 0.200 0.000 2.837 181 R HA 0.701 5.046 4.340 0.008 0.000 0.271 181 R C -1.139 175.343 176.300 0.304 0.000 0.993 181 R CA -0.602 55.610 56.100 0.187 0.000 0.931 181 R CB 1.765 32.127 30.300 0.103 0.000 1.206 181 R HN -0.136 nan 8.270 nan 0.000 0.474 182 T N 1.238 115.951 114.554 0.265 0.000 2.937 182 T HA 0.279 4.634 4.350 0.008 0.000 0.297 182 T C -1.625 173.249 174.700 0.291 0.000 0.991 182 T CA -0.733 61.560 62.100 0.323 0.000 0.990 182 T CB 1.371 70.382 68.868 0.238 0.000 0.991 182 T HN 0.477 nan 8.240 nan 0.000 0.440 183 D N 2.628 123.245 120.400 0.360 0.000 2.414 183 D HA 0.515 5.160 4.640 0.008 0.000 0.232 183 D C 0.007 176.434 176.300 0.212 0.000 1.070 183 D CA -0.310 53.843 54.000 0.255 0.000 0.839 183 D CB 1.633 42.583 40.800 0.250 0.000 1.079 183 D HN 0.677 nan 8.370 nan 0.000 0.521 184 A N 4.194 127.098 122.820 0.140 0.000 2.425 184 A HA 0.406 4.731 4.320 0.008 0.000 0.249 184 A C -2.063 175.518 177.584 -0.005 0.000 1.084 184 A CA -0.925 51.140 52.037 0.047 0.000 0.781 184 A CB -0.050 18.997 19.000 0.078 0.000 1.019 184 A HN 0.320 nan 8.150 nan 0.000 0.490 185 P HA 0.132 nan 4.420 nan 0.000 0.271 185 P C -0.934 176.398 177.300 0.054 0.000 1.216 185 P CA 0.048 63.154 63.100 0.011 0.000 0.771 185 P CB 0.536 32.113 31.700 -0.205 0.000 0.864 186 K N 1.935 122.410 120.400 0.125 0.000 2.276 186 K HA 0.340 4.665 4.320 0.008 0.000 0.285 186 K C 0.577 177.267 176.600 0.150 0.000 1.062 186 K CA -0.273 56.082 56.287 0.114 0.000 0.918 186 K CB 0.518 33.089 32.500 0.118 0.000 1.055 186 K HN 0.498 nan 8.250 nan 0.000 0.477 187 T N 0.471 115.090 114.554 0.109 0.000 2.885 187 T HA 0.496 4.851 4.350 0.008 0.000 0.285 187 T C -0.461 174.327 174.700 0.147 0.000 1.019 187 T CA -0.902 61.252 62.100 0.090 0.000 1.010 187 T CB 1.407 70.266 68.868 -0.014 0.000 1.022 187 T HN 0.794 nan 8.240 nan 0.000 0.466 188 H N 0.511 119.627 119.070 0.075 0.000 2.932 188 H HA 0.549 5.110 4.556 0.009 0.000 0.307 188 H C -1.870 173.523 175.328 0.107 0.000 1.391 188 H CA -1.358 54.709 56.048 0.033 0.000 1.130 188 H CB 1.217 30.992 29.762 0.022 0.000 1.836 188 H HN 0.659 nan 8.280 nan 0.000 0.522 189 M N 1.624 121.289 119.600 0.109 0.000 2.535 189 M HA 0.406 4.890 4.480 0.008 0.000 0.314 189 M C -0.436 176.170 176.300 0.510 0.000 1.153 189 M CA -0.817 54.596 55.300 0.189 0.000 0.924 189 M CB 2.605 35.124 32.600 -0.134 0.000 1.710 189 M HN 0.799 nan 8.290 nan 0.000 0.451 190 T N -2.494 112.465 114.554 0.675 0.000 2.932 190 T HA 0.525 4.880 4.350 0.008 0.000 0.289 190 T C -0.994 174.053 174.700 0.578 0.000 1.039 190 T CA -0.699 61.772 62.100 0.619 0.000 1.024 190 T CB 1.930 71.134 68.868 0.560 0.000 1.090 190 T HN 0.739 nan 8.240 nan 0.000 0.496 191 H N 1.189 120.319 119.070 0.099 0.000 2.689 191 H HA 0.366 4.928 4.556 0.011 0.000 0.346 191 H C -1.403 173.609 175.328 -0.527 0.000 1.037 191 H CA -0.502 55.415 56.048 -0.218 0.000 1.234 191 H CB 1.205 30.705 29.762 -0.436 0.000 1.572 191 H HN 0.754 nan 8.280 nan 0.000 0.524 192 H N 2.598 121.471 119.070 -0.328 0.000 2.877 192 H HA 0.285 4.845 4.556 0.006 0.000 0.347 192 H C -0.481 174.665 175.328 -0.304 0.000 1.042 192 H CA -0.451 55.485 56.048 -0.186 0.000 1.276 192 H CB 1.906 31.613 29.762 -0.092 0.000 1.681 192 H HN 0.764 nan 8.280 nan 0.000 0.521 193 A N 2.246 125.001 122.820 -0.109 0.000 2.511 193 A HA 0.223 4.548 4.320 0.008 0.000 0.242 193 A C 1.380 178.896 177.584 -0.113 0.000 1.069 193 A CA 0.149 52.104 52.037 -0.136 0.000 0.763 193 A CB 0.092 19.054 19.000 -0.063 0.000 1.001 193 A HN 0.579 nan 8.150 nan 0.000 0.498 194 V N 0.270 120.086 119.914 -0.163 0.000 3.644 194 V HA 0.340 4.465 4.120 0.008 0.000 0.267 194 V C 0.648 176.643 176.094 -0.165 0.000 1.277 194 V CA 1.110 63.324 62.300 -0.143 0.000 1.096 194 V CB -1.553 30.182 31.823 -0.148 0.000 0.828 194 V HN 1.392 nan 8.190 nan 0.000 0.446 195 S N 0.377 115.945 115.700 -0.220 0.000 2.724 195 S HA 0.281 4.756 4.470 0.008 0.000 0.278 195 S C 0.059 174.529 174.600 -0.217 0.000 1.190 195 S CA 0.199 58.247 58.200 -0.252 0.000 0.860 195 S CB 1.010 63.922 63.200 -0.479 0.000 1.206 195 S HN 0.335 nan 8.310 nan 0.000 0.507 196 D N 0.242 120.554 120.400 -0.147 0.000 2.363 196 D HA -0.044 4.600 4.640 0.008 0.000 0.226 196 D C 1.070 177.378 176.300 0.012 0.000 1.020 196 D CA 1.137 55.118 54.000 -0.031 0.000 0.892 196 D CB -0.656 40.172 40.800 0.046 0.000 0.900 196 D HN 0.833 nan 8.370 nan 0.000 0.531 197 H N -1.967 117.081 119.070 -0.036 0.000 3.233 197 H HA 0.444 5.001 4.556 0.002 0.000 0.263 197 H C -0.401 174.892 175.328 -0.058 0.000 1.168 197 H CA -0.406 55.618 56.048 -0.039 0.000 1.159 197 H CB 0.621 30.365 29.762 -0.030 0.000 1.593 197 H HN 0.046 nan 8.280 nan 0.000 0.580 198 E N 0.878 120.919 120.200 -0.264 0.000 2.356 198 E HA 0.720 5.075 4.350 0.008 0.000 0.275 198 E C -1.364 175.087 176.600 -0.248 0.000 0.904 198 E CA -1.076 55.196 56.400 -0.214 0.000 0.757 198 E CB 3.031 32.601 29.700 -0.217 0.000 1.232 198 E HN 0.349 nan 8.360 nan 0.000 0.442 199 A N 1.334 123.977 122.820 -0.295 0.000 2.414 199 A HA 0.626 4.951 4.320 0.008 0.000 0.306 199 A C -0.643 176.677 177.584 -0.441 0.000 1.054 199 A CA -0.643 51.134 52.037 -0.433 0.000 0.724 199 A CB 1.716 20.304 19.000 -0.686 0.000 1.267 199 A HN 0.430 nan 8.150 nan 0.000 0.418 200 T N 2.755 117.075 114.554 -0.390 0.000 2.780 200 T HA 0.508 4.863 4.350 0.008 0.000 0.294 200 T C -0.252 174.255 174.700 -0.322 0.000 0.949 200 T CA 0.144 62.062 62.100 -0.304 0.000 1.074 200 T CB -0.070 68.692 68.868 -0.177 0.000 0.910 200 T HN 0.405 nan 8.240 nan 0.000 0.501 201 L N 4.068 125.104 121.223 -0.312 0.000 2.305 201 L HA 0.615 4.960 4.340 0.008 0.000 0.284 201 L C 0.281 177.258 176.870 0.178 0.000 1.013 201 L CA -0.810 53.991 54.840 -0.064 0.000 0.819 201 L CB 1.355 43.223 42.059 -0.318 0.000 1.227 201 L HN 0.438 nan 8.230 nan 0.000 0.417 202 R N 2.734 123.483 120.500 0.414 0.000 2.476 202 R HA 0.465 4.810 4.340 0.008 0.000 0.305 202 R C -1.356 175.175 176.300 0.385 0.000 0.965 202 R CA -0.409 55.870 56.100 0.298 0.000 0.867 202 R CB 1.833 32.069 30.300 -0.108 0.000 1.176 202 R HN 0.747 nan 8.270 nan 0.000 0.447 203 c N 6.145 124.942 118.600 0.327 0.000 2.307 203 c HA 0.576 5.151 4.570 0.008 0.000 0.340 203 c C -1.006 173.033 174.090 -0.086 0.000 1.275 203 c CA -0.517 55.829 56.329 0.029 0.000 1.811 203 c CB -0.408 41.894 42.510 -0.346 0.000 2.372 203 c HN 0.901 nan 8.230 nan 0.000 0.531 204 W N 4.028 125.219 121.300 -0.182 0.000 2.666 204 W HA 0.639 5.307 4.660 0.013 0.000 0.334 204 W C -0.188 176.267 176.519 -0.108 0.000 1.051 204 W CA -0.368 56.886 57.345 -0.151 0.000 1.224 204 W CB 1.755 30.891 29.460 -0.540 0.000 1.405 204 W HN 0.924 nan 8.180 nan 0.000 0.513 205 A N 4.293 127.312 122.820 0.333 0.000 2.343 205 A HA 0.895 5.219 4.320 0.008 0.000 0.308 205 A C -1.486 176.444 177.584 0.576 0.000 1.092 205 A CA -0.560 51.652 52.037 0.291 0.000 0.751 205 A CB 0.739 19.756 19.000 0.027 0.000 1.203 205 A HN 0.677 nan 8.150 nan 0.000 0.452 206 L N 0.991 122.504 121.223 0.483 0.000 2.333 206 L HA 0.590 4.935 4.340 0.008 0.000 0.263 206 L C 0.623 177.688 176.870 0.325 0.000 1.014 206 L CA -0.809 54.268 54.840 0.395 0.000 0.820 206 L CB 2.115 44.333 42.059 0.266 0.000 1.352 206 L HN 0.877 nan 8.230 nan 0.000 0.421 207 S N 0.635 116.417 115.700 0.137 0.000 3.635 207 S HA -0.197 4.278 4.470 0.008 0.000 0.328 207 S C -0.369 174.315 174.600 0.140 0.000 1.135 207 S CA 0.961 59.208 58.200 0.078 0.000 0.942 207 S CB -1.825 61.426 63.200 0.085 0.000 0.930 207 S HN 0.560 nan 8.310 nan 0.000 0.512 208 F N -0.984 119.037 119.950 0.118 0.000 2.483 208 F HA 0.885 5.416 4.527 0.007 0.000 0.329 208 F C -0.469 175.537 175.800 0.342 0.000 1.064 208 F CA -1.499 56.544 58.000 0.071 0.000 0.986 208 F CB 0.857 39.709 39.000 -0.247 0.000 1.218 208 F HN 0.067 nan 8.300 nan 0.000 0.484 209 Y N 2.451 123.025 120.300 0.456 0.000 2.436 209 Y HA 0.456 5.011 4.550 0.009 0.000 0.327 209 Y C -2.933 173.278 175.900 0.519 0.000 1.138 209 Y CA -2.211 56.181 58.100 0.486 0.000 1.042 209 Y CB 2.348 41.004 38.460 0.327 0.000 1.302 209 Y HN 0.519 nan 8.280 nan 0.000 0.439 210 P HA 0.210 nan 4.420 nan 0.000 0.286 210 P C -0.168 177.074 177.300 -0.095 0.000 1.293 210 P CA 0.357 63.030 63.100 -0.711 0.000 0.770 210 P CB 1.029 32.388 31.700 -0.569 0.000 1.206 211 A N -0.922 121.632 122.820 -0.443 0.000 2.066 211 A HA -0.084 4.241 4.320 0.008 0.000 0.218 211 A C 1.122 178.700 177.584 -0.011 0.000 1.157 211 A CA 0.879 52.635 52.037 -0.468 0.000 0.670 211 A CB -1.076 17.161 19.000 -1.272 0.000 0.804 211 A HN 0.577 nan 8.150 nan 0.000 0.453 212 E N 0.122 120.256 120.200 -0.109 0.000 2.493 212 E HA 0.349 4.704 4.350 0.008 0.000 0.255 212 E C -0.572 175.997 176.600 -0.052 0.000 0.999 212 E CA 0.515 56.853 56.400 -0.103 0.000 0.934 212 E CB -0.112 29.488 29.700 -0.166 0.000 0.940 212 E HN 0.421 nan 8.360 nan 0.000 0.473 213 I N 3.045 123.577 120.570 -0.063 0.000 2.908 213 I HA 0.355 4.530 4.170 0.008 0.000 0.300 213 I C -1.323 174.726 176.117 -0.114 0.000 1.385 213 I CA -0.408 60.820 61.300 -0.120 0.000 1.004 213 I CB 2.316 40.108 38.000 -0.345 0.000 1.309 213 I HN 0.443 nan 8.210 nan 0.000 0.449 214 T N 6.499 120.983 114.554 -0.116 0.000 2.841 214 T HA 0.623 4.978 4.350 0.008 0.000 0.285 214 T C -1.157 173.481 174.700 -0.102 0.000 0.991 214 T CA -0.397 61.647 62.100 -0.092 0.000 0.966 214 T CB 1.418 70.243 68.868 -0.071 0.000 0.962 214 T HN 0.169 nan 8.240 nan 0.000 0.438 215 L N 3.952 125.118 121.223 -0.095 0.000 2.356 215 L HA 0.736 5.081 4.340 0.008 0.000 0.277 215 L C 0.354 177.176 176.870 -0.080 0.000 0.996 215 L CA -0.298 54.473 54.840 -0.116 0.000 0.822 215 L CB 1.703 43.689 42.059 -0.121 0.000 1.256 215 L HN 0.922 nan 8.230 nan 0.000 0.413 216 T N -1.500 113.000 114.554 -0.090 0.000 2.903 216 T HA 0.636 4.991 4.350 0.008 0.000 0.299 216 T C -1.148 173.541 174.700 -0.018 0.000 1.093 216 T CA -0.755 61.341 62.100 -0.007 0.000 1.002 216 T CB 1.139 70.015 68.868 0.014 0.000 1.127 216 T HN 0.305 nan 8.240 nan 0.000 0.488 217 W N 0.947 122.340 121.300 0.154 0.000 2.520 217 W HA 0.608 5.278 4.660 0.017 0.000 0.323 217 W C 0.156 176.783 176.519 0.180 0.000 1.062 217 W CA -0.562 56.919 57.345 0.226 0.000 1.215 217 W CB 1.890 31.496 29.460 0.243 0.000 1.340 217 W HN 0.659 nan 8.180 nan 0.000 0.516 218 Q N 2.267 122.367 119.800 0.499 0.000 2.345 218 Q HA 0.504 4.848 4.340 0.008 0.000 0.268 218 Q C -0.691 175.410 176.000 0.168 0.000 1.054 218 Q CA -1.273 54.679 55.803 0.248 0.000 0.835 218 Q CB 2.803 31.615 28.738 0.123 0.000 1.339 218 Q HN 0.346 nan 8.270 nan 0.000 0.447 219 R N 1.892 122.359 120.500 -0.055 0.000 2.337 219 R HA 0.143 4.488 4.340 0.008 0.000 0.319 219 R C -1.072 175.132 176.300 -0.161 0.000 0.954 219 R CA -0.188 55.706 56.100 -0.343 0.000 0.840 219 R CB 0.545 30.515 30.300 -0.550 0.000 1.164 219 R HN 0.643 nan 8.270 nan 0.000 0.472 220 D N 3.721 124.055 120.400 -0.109 0.000 2.708 220 D HA -0.190 4.455 4.640 0.008 0.000 0.236 220 D C 0.802 177.095 176.300 -0.012 0.000 1.146 220 D CA 1.935 55.913 54.000 -0.036 0.000 0.662 220 D CB -1.055 39.720 40.800 -0.042 0.000 1.059 220 D HN 1.069 nan 8.370 nan 0.000 0.428 221 G N -0.642 108.164 108.800 0.010 0.000 2.184 221 G HA2 -0.357 3.607 3.960 0.008 0.000 0.264 221 G HA3 -0.357 3.607 3.960 0.008 0.000 0.264 221 G C 0.058 174.940 174.900 -0.029 0.000 0.975 221 G CA 0.568 45.667 45.100 -0.002 0.000 0.642 221 G HN 0.514 nan 8.290 nan 0.000 0.536 222 E N 1.437 121.622 120.200 -0.024 0.000 2.175 222 E HA 0.375 4.730 4.350 0.008 0.000 0.278 222 E C -0.607 175.993 176.600 -0.000 0.000 0.969 222 E CA -0.856 55.532 56.400 -0.020 0.000 0.796 222 E CB 1.001 30.689 29.700 -0.020 0.000 1.104 222 E HN 0.280 nan 8.360 nan 0.000 0.395 223 D N 2.566 122.966 120.400 -0.000 0.000 2.443 223 D HA -0.018 4.626 4.640 0.008 0.000 0.239 223 D C 0.233 176.574 176.300 0.068 0.000 1.136 223 D CA 0.355 54.374 54.000 0.033 0.000 0.879 223 D CB 0.836 41.643 40.800 0.012 0.000 1.195 223 D HN 0.291 nan 8.370 nan 0.000 0.443 224 Q N 0.941 120.819 119.800 0.129 0.000 2.404 224 Q HA 0.041 4.386 4.340 0.008 0.000 0.368 224 Q C 1.217 177.298 176.000 0.134 0.000 0.939 224 Q CA -0.099 55.792 55.803 0.146 0.000 1.099 224 Q CB 0.567 29.443 28.738 0.230 0.000 1.284 224 Q HN 0.558 nan 8.270 nan 0.000 0.421 225 T N -0.912 113.698 114.554 0.093 0.000 2.867 225 T HA -0.141 4.213 4.350 0.008 0.000 0.268 225 T C 1.417 176.156 174.700 0.066 0.000 1.057 225 T CA 1.426 63.575 62.100 0.082 0.000 1.136 225 T CB 0.342 69.240 68.868 0.051 0.000 0.874 225 T HN 0.332 nan 8.240 nan 0.000 0.466 226 Q N 0.046 119.878 119.800 0.054 0.000 2.369 226 Q HA 0.011 4.356 4.340 0.008 0.000 0.206 226 Q C 1.386 177.412 176.000 0.044 0.000 0.963 226 Q CA 1.102 56.929 55.803 0.040 0.000 0.894 226 Q CB 0.220 28.976 28.738 0.030 0.000 0.965 226 Q HN 0.580 nan 8.270 nan 0.000 0.475 227 D N -0.214 120.222 120.400 0.059 0.000 2.369 227 D HA 0.040 4.685 4.640 0.008 0.000 0.211 227 D C -0.209 176.122 176.300 0.050 0.000 1.077 227 D CA 0.333 54.361 54.000 0.048 0.000 0.842 227 D CB 0.651 41.484 40.800 0.054 0.000 0.947 227 D HN 0.037 nan 8.370 nan 0.000 0.509 228 T N 1.006 115.614 114.554 0.090 0.000 2.806 228 T HA 0.160 4.515 4.350 0.008 0.000 0.290 228 T C 0.099 174.862 174.700 0.105 0.000 0.966 228 T CA -0.382 61.800 62.100 0.136 0.000 1.060 228 T CB 2.244 71.253 68.868 0.235 0.000 0.927 228 T HN -0.040 nan 8.240 nan 0.000 0.485 229 E N 2.932 123.211 120.200 0.131 0.000 2.115 229 E HA 0.390 4.745 4.350 0.008 0.000 0.282 229 E C -1.289 175.343 176.600 0.053 0.000 0.987 229 E CA -0.724 55.734 56.400 0.097 0.000 0.797 229 E CB 0.526 30.330 29.700 0.172 0.000 1.086 229 E HN 0.298 nan 8.360 nan 0.000 0.397 230 L N 6.818 127.999 121.223 -0.069 0.000 2.319 230 L HA 0.307 4.652 4.340 0.008 0.000 0.281 230 L C -0.751 175.920 176.870 -0.331 0.000 1.005 230 L CA -0.809 53.934 54.840 -0.163 0.000 0.828 230 L CB 1.418 43.436 42.059 -0.068 0.000 1.227 230 L HN 0.420 nan 8.230 nan 0.000 0.415 231 V N 1.625 121.162 119.914 -0.629 0.000 2.904 231 V HA 0.539 4.663 4.120 0.008 0.000 0.305 231 V C 0.316 176.201 176.094 -0.348 0.000 1.067 231 V CA -0.847 61.088 62.300 -0.608 0.000 1.044 231 V CB 0.883 32.112 31.823 -0.990 0.000 1.050 231 V HN 0.701 nan 8.190 nan 0.000 0.475 232 E N 1.595 121.654 120.200 -0.236 0.000 2.414 232 E HA 0.126 4.481 4.350 0.008 0.000 0.263 232 E C 0.359 176.905 176.600 -0.089 0.000 1.000 232 E CA 0.200 56.519 56.400 -0.135 0.000 0.914 232 E CB 0.435 30.077 29.700 -0.097 0.000 0.948 232 E HN 0.855 nan 8.360 nan 0.000 0.444 233 T N 4.352 118.890 114.554 -0.027 0.000 2.866 233 T HA 0.052 4.407 4.350 0.008 0.000 0.293 233 T C 0.706 175.473 174.700 0.111 0.000 1.005 233 T CA 0.365 62.512 62.100 0.079 0.000 1.162 233 T CB 0.028 68.944 68.868 0.081 0.000 0.968 233 T HN 0.345 nan 8.240 nan 0.000 0.530 234 R N 3.475 124.084 120.500 0.182 0.000 2.750 234 R HA 0.585 4.930 4.340 0.008 0.000 0.281 234 R C -3.261 173.161 176.300 0.204 0.000 0.972 234 R CA -2.510 53.694 56.100 0.174 0.000 0.912 234 R CB 1.552 31.910 30.300 0.098 0.000 1.187 234 R HN 0.261 nan 8.270 nan 0.000 0.464 235 P HA 0.116 nan 4.420 nan 0.000 0.280 235 P C -0.061 177.138 177.300 -0.169 0.000 1.244 235 P CA -0.247 62.724 63.100 -0.214 0.000 0.784 235 P CB 1.731 33.339 31.700 -0.153 0.000 0.913 236 A N 3.020 125.682 122.820 -0.263 0.000 2.067 236 A HA 0.274 4.598 4.320 0.008 0.000 0.217 236 A C 1.670 179.181 177.584 -0.121 0.000 1.156 236 A CA 1.429 53.383 52.037 -0.138 0.000 0.683 236 A CB -1.268 17.650 19.000 -0.137 0.000 0.808 236 A HN 0.702 nan 8.150 nan 0.000 0.455 237 G N -0.133 108.566 108.800 -0.168 0.000 2.195 237 G HA2 -0.261 3.704 3.960 0.008 0.000 0.224 237 G HA3 -0.261 3.704 3.960 0.008 0.000 0.224 237 G C 0.355 175.187 174.900 -0.113 0.000 0.990 237 G CA 0.827 45.857 45.100 -0.117 0.000 0.639 237 G HN 0.802 nan 8.290 nan 0.000 0.514 238 D N -0.307 120.013 120.400 -0.134 0.000 2.395 238 D HA 0.441 5.086 4.640 0.008 0.000 0.213 238 D C 1.687 177.914 176.300 -0.122 0.000 1.110 238 D CA 0.623 54.561 54.000 -0.104 0.000 0.835 238 D CB -0.203 40.549 40.800 -0.080 0.000 0.965 238 D HN 1.576 nan 8.370 nan 0.000 0.505 239 G N -0.057 108.634 108.800 -0.181 0.000 2.179 239 G HA2 -0.213 3.752 3.960 0.008 0.000 0.220 239 G HA3 -0.213 3.752 3.960 0.008 0.000 0.220 239 G C 0.428 175.210 174.900 -0.198 0.000 0.990 239 G CA 0.306 45.303 45.100 -0.171 0.000 0.646 239 G HN 0.810 nan 8.290 nan 0.000 0.517 240 T N -1.650 112.729 114.554 -0.291 0.000 2.938 240 T HA 0.842 5.196 4.350 0.008 0.000 0.285 240 T C -0.311 173.955 174.700 -0.723 0.000 1.028 240 T CA -0.902 61.032 62.100 -0.276 0.000 1.005 240 T CB 2.384 71.183 68.868 -0.115 0.000 1.157 240 T HN 0.420 nan 8.240 nan 0.000 0.550 241 F N -0.293 119.378 119.950 -0.464 0.000 2.611 241 F HA 0.653 5.184 4.527 0.008 0.000 0.324 241 F C 0.301 175.522 175.800 -0.965 0.000 1.061 241 F CA -0.957 56.625 58.000 -0.697 0.000 0.954 241 F CB 2.389 40.920 39.000 -0.781 0.000 1.301 241 F HN 0.573 nan 8.300 nan 0.000 0.482 242 Q N 1.038 120.725 119.800 -0.188 0.000 2.421 242 Q HA 0.612 4.957 4.340 0.008 0.000 0.280 242 Q C -1.472 174.780 176.000 0.420 0.000 1.085 242 Q CA -1.284 54.654 55.803 0.225 0.000 0.807 242 Q CB 3.844 32.760 28.738 0.297 0.000 1.405 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.461 122.172 120.400 0.519 0.000 2.568 243 K HA 0.507 4.831 4.320 0.008 0.000 0.273 243 K C -1.931 174.740 176.600 0.119 0.000 0.951 243 K CA -0.622 55.800 56.287 0.225 0.000 0.854 243 K CB 1.995 34.629 32.500 0.223 0.000 1.424 243 K HN 0.740 nan 8.250 nan 0.000 0.427 244 W N 0.946 122.102 121.300 -0.239 0.000 3.031 244 W HA 0.827 5.488 4.660 0.001 0.000 0.337 244 W C -1.854 174.525 176.519 -0.234 0.000 1.187 244 W CA -1.101 55.969 57.345 -0.458 0.000 1.166 244 W CB 1.378 30.144 29.460 -1.157 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.441 124.451 122.820 0.317 0.000 2.393 245 A HA 0.879 5.204 4.320 0.008 0.000 0.306 245 A C -1.369 176.645 177.584 0.716 0.000 1.050 245 A CA -0.547 51.741 52.037 0.417 0.000 0.724 245 A CB 1.345 20.489 19.000 0.240 0.000 1.248 245 A HN 1.278 nan 8.150 nan 0.000 0.424 246 A N 1.081 124.269 122.820 0.613 0.000 2.454 246 A HA 0.877 5.202 4.320 0.008 0.000 0.302 246 A C -0.475 177.113 177.584 0.008 0.000 1.079 246 A CA -0.178 52.058 52.037 0.332 0.000 0.731 246 A CB 1.508 20.613 19.000 0.175 0.000 1.299 246 A HN 2.213 nan 8.150 nan 0.000 0.413 247 V N -1.016 118.667 119.914 -0.384 0.000 2.876 247 V HA 0.844 4.969 4.120 0.008 0.000 0.312 247 V C -0.729 175.110 176.094 -0.424 0.000 1.085 247 V CA -0.832 61.199 62.300 -0.447 0.000 0.945 247 V CB 1.403 32.805 31.823 -0.702 0.000 1.017 247 V HN 0.705 nan 8.190 nan 0.000 0.428 248 V N 4.132 123.864 119.914 -0.303 0.000 2.370 248 V HA 0.696 4.821 4.120 0.008 0.000 0.283 248 V C 0.168 176.076 176.094 -0.309 0.000 1.023 248 V CA -0.065 62.064 62.300 -0.285 0.000 0.857 248 V CB 1.376 33.096 31.823 -0.172 0.000 0.985 248 V HN 1.127 nan 8.190 nan 0.000 0.443 249 V N 3.876 123.557 119.914 -0.387 0.000 2.960 249 V HA 0.788 4.913 4.120 0.008 0.000 0.315 249 V C -2.873 173.101 176.094 -0.200 0.000 1.087 249 V CA -3.022 59.059 62.300 -0.365 0.000 0.982 249 V CB 2.206 33.586 31.823 -0.739 0.000 1.039 249 V HN 0.638 nan 8.190 nan 0.000 0.437 250 P HA 0.266 nan 4.420 nan 0.000 0.271 250 P C -0.182 177.094 177.300 -0.039 0.000 1.220 250 P CA 0.272 63.358 63.100 -0.023 0.000 0.768 250 P CB 0.590 32.309 31.700 0.032 0.000 0.848 251 S N 2.551 118.230 115.700 -0.035 0.000 2.575 251 S HA 0.300 4.775 4.470 0.008 0.000 0.295 251 S C 1.573 176.172 174.600 -0.002 0.000 1.267 251 S CA 1.245 59.429 58.200 -0.028 0.000 1.074 251 S CB -0.606 62.587 63.200 -0.012 0.000 0.829 251 S HN 0.894 nan 8.310 nan 0.000 0.497 252 G N 3.004 111.801 108.800 -0.006 0.000 2.238 252 G HA2 -0.204 3.761 3.960 0.008 0.000 0.217 252 G HA3 -0.204 3.761 3.960 0.008 0.000 0.217 252 G C 0.437 175.358 174.900 0.035 0.000 0.996 252 G CA -0.022 45.084 45.100 0.010 0.000 0.632 252 G HN 0.621 nan 8.290 nan 0.000 0.503 253 Q N -0.005 119.828 119.800 0.054 0.000 2.220 253 Q HA 0.279 4.624 4.340 0.008 0.000 0.205 253 Q C 1.739 177.867 176.000 0.213 0.000 0.865 253 Q CA 0.239 56.124 55.803 0.136 0.000 0.960 253 Q CB 0.279 29.139 28.738 0.202 0.000 1.097 253 Q HN 0.582 nan 8.270 nan 0.000 0.493 254 E N 0.926 121.171 120.200 0.076 0.000 2.130 254 E HA -0.245 4.110 4.350 0.008 0.000 0.196 254 E C 1.462 178.245 176.600 0.306 0.000 0.998 254 E CA 1.337 57.751 56.400 0.024 0.000 0.806 254 E CB 0.063 29.592 29.700 -0.286 0.000 0.738 254 E HN 0.281 nan 8.360 nan 0.000 0.459 255 Q N -0.141 119.809 119.800 0.250 0.000 2.364 255 Q HA -0.006 4.339 4.340 0.008 0.000 0.207 255 Q C 1.640 177.792 176.000 0.253 0.000 0.970 255 Q CA 0.792 56.760 55.803 0.275 0.000 0.888 255 Q CB 0.059 28.902 28.738 0.174 0.000 0.951 255 Q HN 0.187 nan 8.270 nan 0.000 0.469 256 R N -1.021 119.617 120.500 0.230 0.000 2.236 256 R HA 0.000 4.345 4.340 0.008 0.000 0.208 256 R C -0.195 176.138 176.300 0.054 0.000 1.036 256 R CA 0.458 56.608 56.100 0.084 0.000 1.001 256 R CB 0.205 30.469 30.300 -0.060 0.000 0.896 256 R HN 0.213 nan 8.270 nan 0.000 0.464 257 Y N 0.669 121.147 120.300 0.298 0.000 2.330 257 Y HA 0.190 4.741 4.550 0.001 0.000 0.336 257 Y C 0.452 176.702 175.900 0.583 0.000 1.036 257 Y CA -0.529 57.829 58.100 0.431 0.000 1.125 257 Y CB 1.811 40.487 38.460 0.360 0.000 1.194 257 Y HN -0.100 nan 8.280 nan 0.000 0.469 258 T N -0.258 114.690 114.554 0.656 0.000 2.893 258 T HA 0.507 4.862 4.350 0.008 0.000 0.291 258 T C -0.962 173.791 174.700 0.088 0.000 1.028 258 T CA -0.879 61.408 62.100 0.313 0.000 0.995 258 T CB 1.238 70.196 68.868 0.150 0.000 1.051 258 T HN 0.739 nan 8.240 nan 0.000 0.470 259 c N 3.550 121.847 118.600 -0.506 0.000 2.376 259 c HA 0.681 5.256 4.570 0.008 0.000 0.335 259 c C -0.639 173.029 174.090 -0.705 0.000 1.229 259 c CA -0.341 55.493 56.329 -0.824 0.000 1.867 259 c CB -0.291 41.491 42.510 -1.213 0.000 2.319 259 c HN 1.022 nan 8.230 nan 0.000 0.515 260 H N 3.895 122.771 119.070 -0.323 0.000 2.609 260 H HA 0.539 5.099 4.556 0.007 0.000 0.344 260 H C -1.042 174.173 175.328 -0.188 0.000 1.040 260 H CA -0.323 55.610 56.048 -0.192 0.000 1.216 260 H CB 1.914 31.603 29.762 -0.122 0.000 1.529 260 H HN 0.525 nan 8.280 nan 0.000 0.519 261 V N 4.119 123.979 119.914 -0.090 0.000 2.444 261 V HA 0.225 4.350 4.120 0.008 0.000 0.294 261 V C -0.407 175.648 176.094 -0.066 0.000 1.022 261 V CA -0.793 61.442 62.300 -0.109 0.000 0.850 261 V CB 1.867 33.603 31.823 -0.145 0.000 0.992 261 V HN 0.717 nan 8.190 nan 0.000 0.426 262 Q N 4.090 123.851 119.800 -0.064 0.000 2.331 262 Q HA 0.650 4.995 4.340 0.008 0.000 0.267 262 Q C -0.933 175.054 176.000 -0.022 0.000 1.006 262 Q CA -0.558 55.221 55.803 -0.040 0.000 0.818 262 Q CB 2.553 31.263 28.738 -0.046 0.000 1.276 262 Q HN 0.818 nan 8.270 nan 0.000 0.450 263 H N 1.157 120.156 119.070 -0.117 0.000 3.079 263 H HA 0.030 4.590 4.556 0.008 0.000 0.356 263 H C -0.036 175.255 175.328 -0.061 0.000 1.221 263 H CA -0.232 55.744 56.048 -0.121 0.000 1.185 263 H CB 1.803 31.464 29.762 -0.170 0.000 1.882 263 H HN 0.913 nan 8.280 nan 0.000 0.543 264 E N 1.847 121.763 120.200 -0.474 0.000 2.267 264 E HA -0.082 4.273 4.350 0.008 0.000 0.197 264 E C 1.364 177.966 176.600 0.002 0.000 0.998 264 E CA 1.316 57.586 56.400 -0.216 0.000 0.830 264 E CB -0.120 29.426 29.700 -0.257 0.000 0.751 264 E HN 0.637 nan 8.360 nan 0.000 0.491 265 G N 1.088 110.036 108.800 0.246 0.000 2.650 265 G HA2 0.031 3.996 3.960 0.008 0.000 0.214 265 G HA3 0.031 3.996 3.960 0.008 0.000 0.214 265 G C 0.589 175.589 174.900 0.167 0.000 1.136 265 G CA -0.192 45.072 45.100 0.272 0.000 0.789 265 G HN 0.102 nan 8.290 nan 0.000 0.536 266 L N 1.509 122.817 121.223 0.141 0.000 2.319 266 L HA 0.217 4.562 4.340 0.008 0.000 0.280 266 L C -0.737 176.160 176.870 0.044 0.000 1.099 266 L CA -1.655 53.228 54.840 0.071 0.000 0.828 266 L CB 1.622 43.710 42.059 0.049 0.000 1.150 266 L HN -0.017 nan 8.230 nan 0.000 0.442 267 P HA -0.092 nan 4.420 nan 0.000 0.218 267 P C -0.206 177.102 177.300 0.012 0.000 1.149 267 P CA 1.353 64.466 63.100 0.022 0.000 0.817 267 P CB 0.353 32.064 31.700 0.019 0.000 0.785 268 K N -0.858 119.547 120.400 0.009 0.000 2.502 268 K HA 0.446 4.770 4.320 0.008 0.000 0.257 268 K C -2.885 173.715 176.600 -0.001 0.000 0.938 268 K CA -2.434 53.855 56.287 0.003 0.000 0.819 268 K CB 1.701 34.202 32.500 0.001 0.000 1.333 268 K HN -0.247 nan 8.250 nan 0.000 0.434 269 P HA -0.000 nan 4.420 nan 0.000 0.264 269 P C -0.808 176.482 177.300 -0.016 0.000 1.183 269 P CA 0.232 63.329 63.100 -0.005 0.000 0.763 269 P CB 0.395 32.100 31.700 0.009 0.000 0.807 270 L N 2.442 123.639 121.223 -0.044 0.000 2.325 270 L HA 0.417 4.762 4.340 0.008 0.000 0.279 270 L C 0.577 177.359 176.870 -0.147 0.000 1.054 270 L CA -0.268 54.523 54.840 -0.081 0.000 0.804 270 L CB 1.243 43.245 42.059 -0.094 0.000 1.200 270 L HN 0.259 nan 8.230 nan 0.000 0.436 271 T N 3.994 118.438 114.554 -0.183 0.000 2.779 271 T HA 0.555 4.910 4.350 0.008 0.000 0.280 271 T C -0.227 174.292 174.700 -0.301 0.000 0.987 271 T CA -0.443 61.443 62.100 -0.357 0.000 0.966 271 T CB 1.011 69.719 68.868 -0.267 0.000 0.933 271 T HN 0.265 nan 8.240 nan 0.000 0.442 272 L N 3.833 124.825 121.223 -0.385 0.000 2.325 272 L HA 0.684 5.029 4.340 0.008 0.000 0.278 272 L C 0.398 177.066 176.870 -0.336 0.000 1.023 272 L CA -0.942 53.701 54.840 -0.328 0.000 0.811 272 L CB 1.631 43.481 42.059 -0.348 0.000 1.249 272 L HN 0.455 nan 8.230 nan 0.000 0.431 273 R N 1.048 121.368 120.500 -0.300 0.000 2.855 273 R HA 0.289 4.634 4.340 0.008 0.000 0.266 273 R C -0.995 175.145 176.300 -0.267 0.000 1.034 273 R CA -0.558 55.426 56.100 -0.194 0.000 0.944 273 R CB 1.633 31.904 30.300 -0.049 0.000 1.219 273 R HN 0.553 nan 8.270 nan 0.000 0.474 274 W N 1.206 122.576 121.300 0.118 0.000 3.067 274 W HA 0.171 4.835 4.660 0.007 0.000 0.417 274 W C 0.217 176.771 176.519 0.060 0.000 1.029 274 W CA -0.054 57.352 57.345 0.101 0.000 1.992 274 W CB 0.656 30.199 29.460 0.137 0.000 1.122 274 W HN 0.529 nan 8.180 nan 0.000 0.681 275 E N 0.000 120.314 120.200 0.190 0.000 2.725 275 E HA 0.000 4.355 4.350 0.008 0.000 0.291 275 E CA 0.000 56.477 56.400 0.127 0.000 0.976 275 E CB 0.000 29.776 29.700 0.126 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440